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 271.2
[M+Na]+ 944.20382 279.3
[M+NH4]+ 939.24842 275.7
[M+K]+ 960.17776 273.4
[M-H]- 920.20732 270.1
[M+Na-2H]- 942.18927 276.4
[M]+ 921.21405 274.2
[M]- 921.21515 274.2
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.