CID 122706430

(3r)-hydroxynonanoyl-coa

Structural Information

Molecular Formula
C30H52N7O18P3S
SMILES
CCCCCC[C@H](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)O
InChI
InChI=1S/C30H52N7O18P3S/c1-4-5-6-7-8-18(38)13-21(40)59-12-11-32-20(39)9-10-33-28(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
PDYUUZANEPCZPL-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] (3R)-3-hydroxynonanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

923.2302 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.23748 273.8
[M+Na]+ 946.21942 277.7
[M-H]- 922.22292 273.4
[M+NH4]+ 941.26402 274.4
[M+K]+ 962.19336 271.6
[M+H-H2O]+ 906.22746 257.1
[M+HCOO]- 968.22840 275.2
[M+CH3COO]- 982.24405 278.1
[M+Na-2H]- 944.20487 277.9
[M]+ 923.22965 276.1
[M]- 923.23075 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.