CID 131769983

Valproic acid coa

Structural Information

Molecular Formula
C29H50N7O17P3S
SMILES
CCCC(CCC)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/C29H50N7O17P3S/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/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m0/s1
InChIKey
UCIOSJWVYJWBEO-TWRVVBTOSA-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] 2-propylpentanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

40
Patents

893.21967 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.226946 267.7
[M+Na]+ 916.208888 272.3
[M-H]- 892.212394 267.5
[M+NH4]+ 911.253493 268.7
[M+K]+ 932.182828 265.6
[M+H-H2O]+ 876.216930 251.2
[M+HCOO]- 938.217871 269.7
[M+CH3COO]- 952.233521 272.7
[M+Na-2H]- 914.194336 271.8
[M]+ 893.21912142 271.7
[M]- 893.22021858 271.7
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.