CID 42607470

1-(1z-octadecenyl)-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)O

InChI

InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17-/t23-/m1/s1

InChIKey

KACDZDULGKPXHT-HIVNOOBXSA-N

Compound name

2-aminoethyl [(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] hydrogen phosphate

Related CIDs

2D Structure

2
Annotation Hits: 0
References: 20
Patents: 465.32193 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	466.32921	218.5
[M+Na]+	488.31115	222.0
[M-H]-	464.31465	209.4
[M+NH4]+	483.35575	215.6
[M+K]+	504.28509	216.7
[M+H-H2O]+	448.31919	207.5
[M+HCOO]-	510.32013	226.5
[M+CH3COO]-	524.33578	235.0
[M+Na-2H]-	486.29660	202.1
[M]+	465.32138	212.4
[M]-	465.32248	212.4

Literature stripe

Patent stripe