CID 162370977

2-phenylsuccinyl-coa

Structural Information

Molecular Formula
C31H44N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C4=CC=CC=C4)O
InChI
InChI=1S/C31H44N7O19P3S/c1-31(2,25(43)28(44)34-9-8-20(39)33-10-11-61-30(45)18(12-21(40)41)17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-24(56-58(46,47)48)23(42)29(55-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,42-43H,8-14H2,1-2H3,(H,33,39)(H,34,44)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,23-,24-,25+,29-/m1/s1
InChIKey
KODKGCNKVWLCNY-NVQRUNIKSA-N
Compound name
4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxo-3-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

943.16254 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.16982 273.5
[M+Na]+ 966.15176 282.5
[M+NH4]+ 961.19636 278.9
[M+K]+ 982.12570 277.4
[M-H]- 942.15526 273.7
[M+Na-2H]- 964.13721 281.4
[M]+ 943.16199 277.5
[M]- 943.16309 277.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.