CID 5230127

Benzoyl acetyl-coa

Structural Information

Molecular Formula
C30H42N7O18P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)
InChIKey
NHDPIYICCBKNNJ-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[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-oxo-3-phenylpropanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

22
Patents

913.152 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.159276 266.6
[M+Na]+ 936.141218 272.0
[M-H]- 912.144724 267.6
[M+NH4]+ 931.185823 268.2
[M+K]+ 952.115158 265.0
[M+H-H2O]+ 896.149260 249.1
[M+HCOO]- 958.150201 269.2
[M+CH3COO]- 972.165851 272.2
[M+Na-2H]- 934.126666 270.8
[M]+ 913.15145142 274.1
[M]- 913.15254858 274.1
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.