CID 91819833

18-hydroxystearoyl-coa

Structural Information

Molecular Formula
C39H70N7O18P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C39H70N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,47,50-51H,3-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1
InChIKey
WMNWNRKMANJLHY-LFZQUHGESA-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] 18-hydroxyoctadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

1049.3711 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.3784 304.0
[M+Na]+ 1072.3603 311.8
[M+NH4]+ 1067.4049 308.1
[M+K]+ 1088.3343 304.2
[M-H]- 1048.3638 302.9
[M+Na-2H]- 1070.3458 307.4
[M]+ 1049.3706 307.0
[M]- 1049.3716 307.0
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

patents stripe