CID 9543331

Cyclopropanecarboxyl-coa

Structural Information

Molecular Formula
C25H40N7O17P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4CC4)O
InChI
InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
InChIKey
NCSHVCWGZZSPQT-NDZSKPAWSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] cyclopropanecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

835.1414 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.14868 240.9
[M+Na]+ 858.13062 247.9
[M-H]- 834.13412 240.6
[M+NH4]+ 853.17522 242.5
[M+K]+ 874.10456 241.4
[M+H-H2O]+ 818.13866 223.3
[M+HCOO]- 880.13960 244.1
[M+CH3COO]- 894.15525 247.6
[M+Na-2H]- 856.11607 245.5
[M]+ 835.14085 243.6
[M]- 835.14195 243.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe