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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.