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]+ 922.221876 271.5
[M+Na]+ 944.203818 275.3
[M-H]- 920.207324 271.3
[M+NH4]+ 939.248423 272.2
[M+K]+ 960.177758 269.3
[M+H-H2O]+ 904.211860 254.8
[M+HCOO]- 966.212801 273.0
[M+CH3COO]- 980.228451 275.9
[M+Na-2H]- 942.189266 275.6
[M]+ 921.21405142 273.8
[M]- 921.21514858 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.