CID 131769927

2-ene-valproic acid coa

Structural Information

Molecular Formula
C29H48N7O17P3S
SMILES
CCC/C(=C\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/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/h7,15-16,18,21-23,27,38-39H,5-6,8-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-7+/t18-,21-,22-,23+,27-/m0/s1
InChIKey
HEDYLZWFAMEVGS-MFVXEZHDSA-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] (E)-2-propylpent-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

891.20404 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.211316 265.5
[M+Na]+ 914.193258 269.9
[M-H]- 890.196764 265.4
[M+NH4]+ 909.237863 266.5
[M+K]+ 930.167198 263.3
[M+H-H2O]+ 874.201300 248.9
[M+HCOO]- 936.202241 267.5
[M+CH3COO]- 950.217891 270.5
[M+Na-2H]- 912.178706 269.5
[M]+ 891.20349142 269.4
[M]- 891.20458858 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.