CID 131769938

3-hydroxyvalproic acid coa

Structural Information

Molecular Formula
C29H50N7O18P3S
SMILES
CCCC(C(CC)O)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/C29H50N7O18P3S/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/h14-18,21-23,27,37,39-40H,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?,17?,18-,21-,22-,23+,27-/m0/s1
InChIKey
TWESTLCGODTUDY-QMFOSKLRSA-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-hydroxy-2-propylpentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

909.2146 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.221876 268.4
[M+Na]+ 932.203818 272.2
[M-H]- 908.207324 268.9
[M+NH4]+ 927.248423 269.4
[M+K]+ 948.177758 266.1
[M+H-H2O]+ 892.211860 251.7
[M+HCOO]- 954.212801 270.3
[M+CH3COO]- 968.228451 273.2
[M+Na-2H]- 930.189266 273.8
[M]+ 909.21405142 272.7
[M]- 909.21514858 272.7
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.