CID 11966162

3-oxooctanoyl-coa

Structural Information

Molecular Formula
C29H48N7O18P3S
SMILES
CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](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-CECATXLMSA-N
Compound name
S-[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]ethyl] 3-oxooctanethioate
Related CIDs

2D Structure

compound 2d structure
3
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

literature stripe

Patent stripe

patents stripe