CID 155289481

(2e,8r)-8-hydroxynonenoyl-coa

Structural Information

Molecular Formula
C30H50N7O18P3S
SMILES
C[C@H](CCCC/C=C/C(=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/C30H50N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(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/h7,9,16-19,23-25,29,38,41-42H,4-6,8,10-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b9-7+/t18-,19-,23-,24-,25+,29-/m1/s1
InChIKey
GWQFBUOTIWHOCA-MXZPXWEMSA-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] (E,8R)-8-hydroxynon-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.2146 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.22188 271.5
[M+Na]+ 944.20382 275.3
[M-H]- 920.20732 271.3
[M+NH4]+ 939.24842 272.2
[M+K]+ 960.17776 269.3
[M+H-H2O]+ 904.21186 254.8
[M+HCOO]- 966.21280 273.0
[M+CH3COO]- 980.22845 275.9
[M+Na-2H]- 942.18927 275.6
[M]+ 921.21405 273.8
[M]- 921.21515 273.8
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.