CID 53481913

(s)-hydroxyoctadecanoyl-coa

Structural Information

Molecular Formula
C40H71N6O18P3S
SMILES
CCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2C=CN=C3N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55)
InChIKey
OUPPHAYXPJVNAY-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxyoctadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1048.3759 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.3832 302.8
[M+Na]+ 1071.3651 307.2
[M-H]- 1047.3686 304.3
[M+NH4]+ 1066.4097 304.0
[M+K]+ 1087.3391 300.8
[M+H-H2O]+ 1031.3732 285.7
[M+HCOO]- 1093.3741 304.2
[M+CH3COO]- 1107.3898 306.4
[M+Na-2H]- 1069.3506 310.9
[M]+ 1048.3754 306.3
[M]- 1048.3764 306.3
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.