CID 131769935

3-ene-valproic acid coa

Structural Information

Molecular Formula
C29H48N7O17P3S
SMILES
CCCC(/C=C/C)C(=O)SCCNC(=O)CCNC(=O)C(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/h5,7,15-18,21-23,27,38-39H,6,8-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-5+/t17?,18-,21-,22-,23?,27-/m0/s1
InChIKey
CDWYHFOJNDZKOE-SBRPTYDJSA-N
Compound name
S-[2-[3-[[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] (E)-2-propylpent-3-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

891.20404 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.21132 265.5
[M+Na]+ 914.19326 269.9
[M-H]- 890.19676 265.4
[M+NH4]+ 909.23786 266.5
[M+K]+ 930.16720 263.3
[M+H-H2O]+ 874.20130 248.9
[M+HCOO]- 936.20224 267.5
[M+CH3COO]- 950.21789 270.5
[M+Na-2H]- 912.17871 269.5
[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.