CID 134814780

G2-ste16 and tenofovir

Structural Information

Molecular Formula
C256H524N48O64S16Si29
SMILES
C[Si](C)(CCCCN1C=C(N=N1)CCOS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(C)CCCCN2C=C(N=N2)CCOS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCC[Si](C)(C)CCCCN3C=C(N=N3)CCOS(=O)(=O)O)CCC[Si](C)(C)CCCCN4C=C(N=N4)CCOS(=O)(=O)O)CCC[Si](CCC[Si](C)(CCC[Si](C)(CCC[Si](C)(C)CCCCN5C=C(N=N5)CCOS(=O)(=O)O)CCC[Si](C)(C)CCCCN6C=C(N=N6)CCOS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(C)CCCCN7C=C(N=N7)CCOS(=O)(=O)O)CCC[Si](C)(C)CCCCN8C=C(N=N8)CCOS(=O)(=O)O)(CCC[Si](C)(CCC[Si](C)(CCC[Si](C)(C)CCCCN9C=C(N=N9)CCOS(=O)(=O)O)CCC[Si](C)(C)CCCCN1C=C(N=N1)CCOS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(C)CCCCN1C=C(N=N1)CCOS(=O)(=O)O)CCC[Si](C)(C)CCCCN1C=C(N=N1)CCOS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(CCC[Si](C)(C)CCCCN1C=C(N=N1)CCOS(=O)(=O)O)CCC[Si](C)(C)CCCCN1C=C(N=N1)CCOS(=O)(=O)O)CCC[Si](C)(CCC[Si](C)(C)CCCCN1C=C(N=N1)CCOS(=O)(=O)O)CCC[Si](C)(C)CCCCN1C=C(N=N1)CCOS(=O)(=O)O
InChI
InChI=1S/C256H524N48O64S16Si29/c1-385(2,153-61-45-121-289-225-241(257-273-289)105-137-353-369(305,306)307)169-77-185-401(33,186-78-170-386(3,4)154-62-46-122-290-226-242(258-274-290)106-138-354-370(308,309)310)201-93-209-409(41,210-94-202-402(34,187-79-171-387(5,6)155-63-47-123-291-227-243(259-275-291)107-139-355-371(311,312)313)188-80-172-388(7,8)156-64-48-124-292-228-244(260-276-292)108-140-356-372(314,315)316)217-101-221-413(222-102-218-410(42,211-95-203-403(35,189-81-173-389(9,10)157-65-49-125-293-229-245(261-277-293)109-141-357-373(317,318)319)190-82-174-390(11,12)158-66-50-126-294-230-246(262-278-294)110-142-358-374(320,321)322)212-96-204-404(36,191-83-175-391(13,14)159-67-51-127-295-231-247(263-279-295)111-143-359-375(323,324)325)192-84-176-392(15,16)160-68-52-128-296-232-248(264-280-296)112-144-360-376(326,327)328,223-103-219-411(43,213-97-205-405(37,193-85-177-393(17,18)161-69-53-129-297-233-249(265-281-297)113-145-361-377(329,330)331)194-86-178-394(19,20)162-70-54-130-298-234-250(266-282-298)114-146-362-378(332,333)334)214-98-206-406(38,195-87-179-395(21,22)163-71-55-131-299-235-251(267-283-299)115-147-363-379(335,336)337)196-88-180-396(23,24)164-72-56-132-300-236-252(268-284-300)116-148-364-380(338,339)340)224-104-220-412(44,215-99-207-407(39,197-89-181-397(25,26)165-73-57-133-301-237-253(269-285-301)117-149-365-381(341,342)343)198-90-182-398(27,28)166-74-58-134-302-238-254(270-286-302)118-150-366-382(344,345)346)216-100-208-408(40,199-91-183-399(29,30)167-75-59-135-303-239-255(271-287-303)119-151-367-383(347,348)349)200-92-184-400(31,32)168-76-60-136-304-240-256(272-288-304)120-152-368-384(350,351)352/h225-240H,45-224H2,1-44H3,(H,305,306,307)(H,308,309,310)(H,311,312,313)(H,314,315,316)(H,317,318,319)(H,320,321,322)(H,323,324,325)(H,326,327,328)(H,329,330,331)(H,332,333,334)(H,335,336,337)(H,338,339,340)(H,341,342,343)(H,344,345,346)(H,347,348,349)(H,350,351,352)
InChIKey
NJTOVITYVGSZEN-UHFFFAOYSA-N
Compound name
2-[1-[4-[3-[3-[3-[bis[3-[dimethyl-[4-[4-(2-sulfooxyethyl)triazol-1-yl]butyl]silyl]propyl]-methylsilyl]propyl-methyl-[3-[tris[3-[bis[3-[bis[3-[dimethyl-[4-[4-(2-sulfooxyethyl)triazol-1-yl]butyl]silyl]propyl]-methylsilyl]propyl]-methylsilyl]propyl]silyl]propyl]silyl]propyl-[3-[dimethyl-[4-[4-(2-sulfooxyethyl)triazol-1-yl]butyl]silyl]propyl]-methylsilyl]propyl-dimethylsilyl]butyl]triazol-4-yl]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

6618.8066 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6619.8139 311.5
[M+Na]+ 6641.7958 311.5
[M-H]- 6617.7993 311.5
[M+NH4]+ 6636.8404 311.5
[M+K]+ 6657.7698 311.5
[M+H-H2O]+ 6601.8039 311.5
[M+HCOO]- 6663.8048 311.5
[M+CH3COO]- 6677.8205 311.5
[M+Na-2H]- 6639.7813 311.5
[M]+ 6618.8061 311.5
[M]- 6618.8071 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.