CID 165415674

Sm(d17:0/18:1)

Structural Information

Molecular Formula
C40H82N2O6P
SMILES
CCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,38-39,43H,6-19,22-37H2,1-5H3,(H-,41,44,45,46)/p+1/b21-20-/t38-,39+/m0/s1
InChIKey
MSESZHLJSFOXBB-JUBQLIOKSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]heptadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.59106 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.59834 281.9
[M+Na]+ 740.58028 284.3
[M-H]- 716.58378 275.9
[M+NH4]+ 735.62488 285.0
[M+K]+ 756.55422 285.8
[M+H-H2O]+ 700.58832 264.5
[M+HCOO]- 762.58926 283.5
[M+CH3COO]- 776.60491 283.2
[M+Na-2H]- 738.56573 260.4
[M]+ 717.59051 275.6
[M]- 717.59161 275.6
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.