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 305.4
[M+Na]+ 1072.3603 309.6
[M-H]- 1048.3638 304.4
[M+NH4]+ 1067.4049 305.6
[M+K]+ 1088.3343 302.3
[M+H-H2O]+ 1032.3684 288.1
[M+HCOO]- 1094.3693 305.8
[M+CH3COO]- 1108.3850 307.9
[M+Na-2H]- 1070.3458 309.0
[M]+ 1049.3706 305.7
[M]- 1049.3716 305.7
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