CID 16197481

S-dc21

Structural Information

Molecular Formula
C189H253N63O104P20S20
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)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/C189H253N63O104P20S20/c190-127-1-22-232(169(255)211-127)148-43-85(254)107(317-148)65-296-357(276,377)338-87-45-150(234-24-3-129(192)213-171(234)257)319-109(87)67-298-359(278,379)340-89-47-152(236-26-5-131(194)215-173(236)259)321-111(89)69-300-361(280,381)342-91-49-154(238-28-7-133(196)217-175(238)261)323-113(91)71-302-363(282,383)344-93-51-156(240-30-9-135(198)219-177(240)263)325-115(93)73-304-365(284,385)346-95-53-158(242-32-11-137(200)221-179(242)265)327-117(95)75-306-367(286,387)348-97-55-160(244-34-13-139(202)223-181(244)267)329-119(97)77-308-369(288,389)350-99-57-162(246-36-15-141(204)225-183(246)269)331-121(99)79-310-371(290,391)352-101-59-164(248-38-17-143(206)227-185(248)271)333-123(101)81-312-373(292,393)354-103-61-166(250-40-19-145(208)229-187(250)273)335-125(103)83-314-375(294,395)356-105-63-168(252-42-21-147(210)231-189(252)275)336-126(105)84-315-376(295,396)355-104-62-167(251-41-20-146(209)230-188(251)274)334-124(104)82-313-374(293,394)353-102-60-165(249-39-18-144(207)228-186(249)272)332-122(102)80-311-372(291,392)351-100-58-163(247-37-16-142(205)226-184(247)270)330-120(100)78-309-370(289,390)349-98-56-161(245-35-14-140(203)224-182(245)268)328-118(98)76-307-368(287,388)347-96-54-159(243-33-12-138(201)222-180(243)266)326-116(96)74-305-366(285,386)345-94-52-157(241-31-10-136(199)220-178(241)264)324-114(94)72-303-364(283,384)343-92-50-155(239-29-8-134(197)218-176(239)262)322-112(92)70-301-362(281,382)341-90-48-153(237-27-6-132(195)216-174(237)260)320-110(90)68-299-360(279,380)339-88-46-151(235-25-4-130(193)214-172(235)258)318-108(88)66-297-358(277,378)337-86-44-149(316-106(86)64-253)233-23-2-128(191)212-170(233)256/h1-42,85-126,148-168,253-254H,43-84H2,(H,276,377)(H,277,378)(H,278,379)(H,279,380)(H,280,381)(H,281,382)(H,282,383)(H,283,384)(H,284,385)(H,285,386)(H,286,387)(H,287,388)(H,288,389)(H,289,390)(H,290,391)(H,291,392)(H,292,393)(H,293,394)(H,294,395)(H,295,396)(H2,190,211,255)(H2,191,212,256)(H2,192,213,257)(H2,193,214,258)(H2,194,215,259)(H2,195,216,260)(H2,196,217,261)(H2,197,218,262)(H2,198,219,263)(H2,199,220,264)(H2,200,221,265)(H2,201,222,266)(H2,202,223,267)(H2,203,224,268)(H2,204,225,269)(H2,205,226,270)(H2,206,227,271)(H2,207,228,272)(H2,208,229,273)(H2,209,230,274)(H2,210,231,275)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,357?,358?,359?,360?,361?,362?,363?,364?,365?,366?,367?,368?,369?,370?,371?,372?,373?,374?,375?,376?/m0/s1
InChIKey
OKFSEZBPTXYJSV-DOQXJSHHSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6327.561 Da
Monoisotopic Mass

-13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6328.5683 311.5
[M+Na]+ 6350.5502 311.5
[M-H]- 6326.5537 311.5
[M+NH4]+ 6345.5948 311.5
[M+K]+ 6366.5242 311.5
[M+H-H2O]+ 6310.5583 311.5
[M+HCOO]- 6372.5592 311.5
[M+CH3COO]- 6386.5749 311.5
[M+Na-2H]- 6348.5357 311.5
[M]+ 6327.5605 311.5
[M]- 6327.5615 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.