CID 42607466

1-hexadecyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula

C₂₁H₄₆NO₆P

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)O

InChI

InChI=1S/C21H46NO6P/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/h21,23H,2-20,22H2,1H3,(H,24,25)/t21-/m1/s1

InChIKey

OKXWJISJKQKUTN-OAQYLSRUSA-N

Compound name

2-aminoethyl [(2R)-3-hexadecoxy-2-hydroxypropyl] hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 439.30627 Da
Monoisotopic Mass: 2.7
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]+	440.313546	213.7
[M+Na]+	462.295488	217.1
[M-H]-	438.298994	204.6
[M+NH4]+	457.340093	210.7
[M+K]+	478.269428	211.4
[M+H-H2O]+	422.303530	203.0
[M+HCOO]-	484.304471	221.7
[M+CH3COO]-	498.320121	230.6
[M+Na-2H]-	460.280936	197.8
[M]+	439.30572142	208.0
[M]-	439.30681858	208.0

Literature stripe

literature stripe

Patent stripe

patents stripe