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]+ 908.206176 265.6
[M+Na]+ 930.188118 269.4
[M-H]- 906.191624 266.2
[M+NH4]+ 925.232723 266.6
[M+K]+ 946.162058 262.7
[M+H-H2O]+ 890.196160 248.9
[M+HCOO]- 952.197101 267.6
[M+CH3COO]- 966.212751 270.6
[M+Na-2H]- 928.173566 270.9
[M]+ 907.19835142 270.3
[M]- 907.19944858 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.