CID 131769940

3-oxo-valproic acid coa

Structural Information

Molecular Formula
C29H48N7O18P3S
SMILES
CCCC(C(=O)CC)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/C29H48N7O18P3S/c1-5-7-16(17(37)6-2)28(42)58-11-10-31-19(38)8-9-32-26(41)23(40)29(3,4)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h14-16,18,21-23,27,39-40H,5-13H2,1-4H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t16?,18-,21-,22-,23+,27-/m0/s1
InChIKey
VCAXZLZSBCJOHE-BFIONIOXSA-N
Compound name
S-[2-[3-[[(2S)-4-[[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxo-2-propylpentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

907.1989 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.20618 265.6
[M+Na]+ 930.18812 269.4
[M-H]- 906.19162 266.2
[M+NH4]+ 925.23272 266.6
[M+K]+ 946.16206 262.7
[M+H-H2O]+ 890.19616 248.9
[M+HCOO]- 952.19710 267.6
[M+CH3COO]- 966.21275 270.6
[M+Na-2H]- 928.17357 270.9
[M]+ 907.19835 270.3
[M]- 907.19945 270.3
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

No patent data available for this compound.