CID 16197254

S-dc28 oligonucleotide phosphorothioate

Structural Information

Molecular Formula
C252H337N84O139P27S27
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O
InChI
InChI=1S/C252H337N84O139P27S27/c253-169-1-29-309(225(339)281-169)197-57-113(338)142(422-197)86-394-476(367,503)450-115-59-199(311-31-3-171(255)283-227(311)341)424-144(115)88-396-478(369,505)452-117-61-201(313-33-5-173(257)285-229(313)343)426-146(117)90-398-480(371,507)454-119-63-203(315-35-7-175(259)287-231(315)345)428-148(119)92-400-482(373,509)456-121-65-205(317-37-9-177(261)289-233(317)347)430-150(121)94-402-484(375,511)458-123-67-207(319-39-11-179(263)291-235(319)349)432-152(123)96-404-486(377,513)460-125-69-209(321-41-13-181(265)293-237(321)351)434-154(125)98-406-488(379,515)462-127-71-211(323-43-15-183(267)295-239(323)353)436-156(127)100-408-490(381,517)464-129-73-213(325-45-17-185(269)297-241(325)355)438-158(129)102-410-492(383,519)466-131-75-215(327-47-19-187(271)299-243(327)357)440-160(131)104-412-494(385,521)468-133-77-217(329-49-21-189(273)301-245(329)359)442-162(133)106-414-496(387,523)470-135-79-219(331-51-23-191(275)303-247(331)361)444-164(135)108-416-498(389,525)472-137-81-221(333-53-25-193(277)305-249(333)363)446-166(137)110-418-500(391,527)474-139-83-223(335-55-27-195(279)307-251(335)365)448-168(139)112-420-502(393,529)475-140-84-224(336-56-28-196(280)308-252(336)366)447-167(140)111-419-501(392,528)473-138-82-222(334-54-26-194(278)306-250(334)364)445-165(138)109-417-499(390,526)471-136-80-220(332-52-24-192(276)304-248(332)362)443-163(136)107-415-497(388,524)469-134-78-218(330-50-22-190(274)302-246(330)360)441-161(134)105-413-495(386,522)467-132-76-216(328-48-20-188(272)300-244(328)358)439-159(132)103-411-493(384,520)465-130-74-214(326-46-18-186(270)298-242(326)356)437-157(130)101-409-491(382,518)463-128-72-212(324-44-16-184(268)296-240(324)354)435-155(128)99-407-489(380,516)461-126-70-210(322-42-14-182(266)294-238(322)352)433-153(126)97-405-487(378,514)459-124-68-208(320-40-12-180(264)292-236(320)350)431-151(124)95-403-485(376,512)457-122-66-206(318-38-10-178(262)290-234(318)348)429-149(122)93-401-483(374,510)455-120-64-204(316-36-8-176(260)288-232(316)346)427-147(120)91-399-481(372,508)453-118-62-202(314-34-6-174(258)286-230(314)344)425-145(118)89-397-479(370,506)451-116-60-200(312-32-4-172(256)284-228(312)342)423-143(116)87-395-477(368,504)449-114-58-198(421-141(114)85-337)310-30-2-170(254)282-226(310)340/h1-56,113-168,197-224,337-338H,57-112H2,(H,367,503)(H,368,504)(H,369,505)(H,370,506)(H,371,507)(H,372,508)(H,373,509)(H,374,510)(H,375,511)(H,376,512)(H,377,513)(H,378,514)(H,379,515)(H,380,516)(H,381,517)(H,382,518)(H,383,519)(H,384,520)(H,385,521)(H,386,522)(H,387,523)(H,388,524)(H,389,525)(H,390,526)(H,391,527)(H,392,528)(H,393,529)(H2,253,281,339)(H2,254,282,340)(H2,255,283,341)(H2,256,284,342)(H2,257,285,343)(H2,258,286,344)(H2,259,287,345)(H2,260,288,346)(H2,261,289,347)(H2,262,290,348)(H2,263,291,349)(H2,264,292,350)(H2,265,293,351)(H2,266,294,352)(H2,267,295,353)(H2,268,296,354)(H2,269,297,355)(H2,270,298,356)(H2,271,299,357)(H2,272,300,358)(H2,273,301,359)(H2,274,302,360)(H2,275,303,361)(H2,276,304,362)(H2,277,305,363)(H2,278,306,364)(H2,279,307,365)(H2,280,308,366)
InChIKey
LNWFOPSBFKIBLW-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

8462.726 Da
Monoisotopic Mass

-17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 8463.7333 311.5
[M+Na]+ 8485.7152 311.5
[M-H]- 8461.7187 311.5
[M+NH4]+ 8480.7598 311.5
[M+K]+ 8501.6892 311.5
[M+H-H2O]+ 8445.7233 311.5
[M+HCOO]- 8507.7242 311.5
[M+CH3COO]- 8521.7399 311.5
[M+Na-2H]- 8483.7007 311.5
[M]+ 8462.7255 311.5
[M]- 8462.7265 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.