CID 162370979

Benzylmalonyl-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(CC4=CC=CC=C4)C(=O)O)O
InChI
InChI=1S/C31H44N7O19P3S/c1-31(2,24(41)27(42)34-9-8-20(39)33-10-11-61-30(45)18(29(43)44)12-17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-23(56-58(46,47)48)22(40)28(55-19)38-16-37-21-25(32)35-15-36-26(21)38/h3-7,15-16,18-19,22-24,28,40-41H,8-14H2,1-2H3,(H,33,39)(H,34,42)(H,43,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,22-,23-,24+,28-/m1/s1
InChIKey
DRQIVITWDNJGHP-LNSOOWQSSA-N
Compound name
3-[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]-2-benzyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

943.16254 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.16982 270.5
[M+Na]+ 966.15176 275.2
[M-H]- 942.15526 272.3
[M+NH4]+ 961.19636 272.1
[M+K]+ 982.12570 268.6
[M+H-H2O]+ 926.15980 252.7
[M+HCOO]- 988.16074 273.0
[M+CH3COO]- 1002.1764 275.8
[M+Na-2H]- 964.13721 276.2
[M]+ 943.16199 278.3
[M]- 943.16309 278.3
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.