CID 5283591

Schembl16081273

Structural Information

Molecular Formula
C39H82N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/t37-,38+/m0/s1
InChIKey
QHZIGNLCLJPLCU-QPPIDDCLSA-O
Compound name
2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

61
Patents

705.59106 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.59834 283.0
[M+Na]+ 728.58028 284.4
[M+NH4]+ 723.62488 252.5
[M+K]+ 744.55422 288.3
[M-H]- 704.58378 276.2
[M+Na-2H]- 726.56573 270.0
[M]+ 705.59051 282.2
[M]- 705.59161 282.2
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