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
1
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]+ 936.23748 274.8
[M+Na]+ 958.21942 278.6
[M-H]- 934.22292 274.6
[M+NH4]+ 953.26402 275.4
[M+K]+ 974.19336 272.4
[M+H-H2O]+ 918.22746 258.0
[M+HCOO]- 980.22840 276.2
[M+CH3COO]- 994.24405 279.1
[M+Na-2H]- 956.20487 279.0
[M]+ 935.22965 277.1
[M]- 935.23075 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.