CID 440608

3-oxooctanoyl coenzyme a

Structural Information

Molecular Formula
C29H48N7O18P3S
SMILES
CCCCCC(=O)CC(=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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1
InChIKey
WPIVBCGRGVNDDT-FFJUWABQSA-N
Compound name
S-[2-[3-[[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]ethyl] 3-oxooctanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

43
Patents

907.1989 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.20618 267.6
[M+Na]+ 930.18812 271.6
[M-H]- 906.19162 267.5
[M+NH4]+ 925.23272 268.4
[M+K]+ 946.16206 265.1
[M+H-H2O]+ 890.19616 251.2
[M+HCOO]- 952.19710 269.4
[M+CH3COO]- 966.21275 272.4
[M+Na-2H]- 928.17357 271.7
[M]+ 907.19835 270.4
[M]- 907.19945 270.4
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.