CID 440608

3-ketooctanoyl-coa

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
2
Annotation Hits

0
References

41
Patents

907.1989 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.206176 267.6
[M+Na]+ 930.188118 271.6
[M-H]- 906.191624 267.5
[M+NH4]+ 925.232723 268.4
[M+K]+ 946.162058 265.1
[M+H-H2O]+ 890.196160 251.2
[M+HCOO]- 952.197101 269.4
[M+CH3COO]- 966.212751 272.4
[M+Na-2H]- 928.173566 271.7
[M]+ 907.19835142 270.4
[M]- 907.19944858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.