CID 171119059

3s-hydroxy-7z-decenoyl-coa

Structural Information

Molecular Formula
C31H52N7O18P3S
SMILES
CC/C=C\CCC[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/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h5-6,17-20,24-26,30,39,42-43H,4,7-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b6-5-/t19-,20+,24+,25+,26-,30+/m0/s1
InChIKey
AVANPBPOZZHOAU-DVZLJLELSA-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] (Z,3S)-3-hydroxydec-7-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

935.2302 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.237476 274.8
[M+Na]+ 958.219418 278.6
[M-H]- 934.222924 274.6
[M+NH4]+ 953.264023 275.4
[M+K]+ 974.193358 272.4
[M+H-H2O]+ 918.227460 258.0
[M+HCOO]- 980.228401 276.2
[M+CH3COO]- 994.244051 279.1
[M+Na-2H]- 956.204866 279.0
[M]+ 935.22965142 277.1
[M]- 935.23074858 277.1
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.