CID 122283

Butyryl-coa

Structural Information

Molecular Formula
C25H42N7O17P3S
SMILES
CCCC(=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/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
CRFNGMNYKDXRTN-CITAKDKDSA-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] butanethioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

256
References

4779
Patents

837.1571 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.16438 256.5
[M+Na]+ 860.14632 261.1
[M-H]- 836.14982 255.5
[M+NH4]+ 855.19092 257.3
[M+K]+ 876.12026 255.3
[M+H-H2O]+ 820.15436 240.5
[M+HCOO]- 882.15530 258.5
[M+CH3COO]- 896.17095 261.8
[M+Na-2H]- 858.13177 258.9
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.