CID 3036931

Isobutyryl-coa

Structural Information

Molecular Formula
C25H42N7O17P3S
SMILES
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)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,5-10H2,1-4H3,(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
AEWHYWSPVRZHCT-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] 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

2171
Patents

837.1571 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.16438 254.5
[M+Na]+ 860.14632 259.0
[M-H]- 836.14982 254.2
[M+NH4]+ 855.19092 255.5
[M+K]+ 876.12026 252.9
[M+H-H2O]+ 820.15436 238.3
[M+HCOO]- 882.15530 256.8
[M+CH3COO]- 896.17095 260.1
[M+Na-2H]- 858.13177 258.2
[M]+ 837.15655 258.5
[M]- 837.15765 258.5
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