CID 155289479

(8r)-8-hydroxynonanoyl-coa

Structural Information

Molecular Formula
C30H52N7O18P3S
SMILES
C[C@H](CCCCCCC(=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)O
InChI
InChI=1S/C30H52N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,23-,24-,25+,29-/m1/s1
InChIKey
HBIUUUAGZIBYQB-JOQFVOQGSA-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] (8R)-8-hydroxynonanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

923.2302 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.237476 273.8
[M+Na]+ 946.219418 277.7
[M-H]- 922.222924 273.4
[M+NH4]+ 941.264023 274.4
[M+K]+ 962.193358 271.6
[M+H-H2O]+ 906.227460 257.1
[M+HCOO]- 968.228401 275.2
[M+CH3COO]- 982.244051 278.1
[M+Na-2H]- 944.204866 277.9
[M]+ 923.22965142 276.1
[M]- 923.23074858 276.1
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.