CID 171119044

3-oxo-7z-decenoyl-coa

Structural Information

Molecular Formula
C31H50N7O18P3S
SMILES
CC/C=C\CCCC(=O)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
InChI
InChI=1S/C31H50N7O18P3S/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/h5-6,17-18,20,24-26,30,42-43H,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-/t20-,24-,25-,26+,30-/m1/s1
InChIKey
CAOIKCCYWOADLF-QNRDQHSLSA-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)-3-oxodec-7-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

933.2146 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.22188 272.0
[M+Na]+ 956.20382 275.9
[M-H]- 932.20732 272.0
[M+NH4]+ 951.24842 272.7
[M+K]+ 972.17776 269.1
[M+H-H2O]+ 916.21186 255.3
[M+HCOO]- 978.21280 273.6
[M+CH3COO]- 992.22845 276.5
[M+Na-2H]- 954.18927 276.2
[M]+ 933.21405 274.7
[M]- 933.21515 274.7
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.