CID 131769943

4-ene-valproic acid coa

Structural Information

Molecular Formula
C29H48N7O17P3S
SMILES
CCCC(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/C29H48N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h5,15-18,21-23,27,38-39H,1,6-14H2,2-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17?,18-,21-,22-,23+,27-/m0/s1
InChIKey
HORDCJWSBOZWQO-ZQSWRQROSA-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] 2-propylpent-4-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

891.20404 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.21132 266.7
[M+Na]+ 914.19326 274.7
[M+NH4]+ 909.23786 271.0
[M+K]+ 930.16720 268.9
[M-H]- 890.19676 265.3
[M+Na-2H]- 912.17871 271.7
[M]+ 891.20349 269.4
[M]- 891.20459 269.4
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.