CID 9543274

3-hydroxy-4-methyloctanoyl-coa

Structural Information

Molecular Formula
C30H52N7O18P3S
SMILES
CCCCC(C)C(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/c1-5-6-7-17(2)18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-19,23-25,29,38,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t17?,18?,19-,23-,24-,25+,29-/m1/s1
InChIKey
CCHYSHQMPBOEPT-HRLUSLPWSA-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-hydroxy-4-methyloctanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

923.2302 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.23748 272.6
[M+Na]+ 946.21942 280.9
[M+NH4]+ 941.26402 277.3
[M+K]+ 962.19336 275.0
[M-H]- 922.22292 271.7
[M+Na-2H]- 944.20487 278.4
[M]+ 923.22965 275.8
[M]- 923.23075 275.8
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