CID 42607469

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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15-/t21-/m1/s1

InChIKey

QYTPGOPLNFESQC-NUTQULCTSA-N

Compound name

2-aminoethyl [(2R)-3-[(Z)-hexadec-1-enoxy]-2-hydroxypropyl] hydrogen phosphate

Related CIDs

2D Structure

3
Annotation Hits: 1
References: 48
Patents: 437.29062 Da
Monoisotopic Mass: 2.9
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]+	438.29790	211.2
[M+Na]+	460.27984	215.2
[M-H]-	436.28334	203.0
[M+NH4]+	455.32444	208.5
[M+K]+	476.25378	209.0
[M+H-H2O]+	420.28788	200.6
[M+HCOO]-	482.28882	220.1
[M+CH3COO]-	496.30447	229.2
[M+Na-2H]-	458.26529	195.9
[M]+	437.29007	205.3
[M]-	437.29117	205.3

Literature stripe

Patent stripe