PubChemLite - 1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine (C46H93NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/p+1/t44-/m1/s1

InChIKey

ZNSGCWMTNLBFEQ-USYZEHPZSA-O

Compound name

2-[hydroxy-[(2R)-2-icosanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

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]+	819.67118	302.2
[M+Na]+	841.65312	302.6
[M-H]-	817.65662	293.6
[M+NH4]+	836.69772	310.1
[M+K]+	857.62706	307.5
[M+H-H2O]+	801.66116	286.8
[M+HCOO]-	863.66210	305.0
[M+CH3COO]-	877.67775	299.4
[M+Na-2H]-	839.63857	278.9
[M]+	818.66335	301.1
[M]-	818.66445	301.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.67118

302.2

[M+Na]+

841.65312

302.6

[M-H]-

817.65662

293.6

[M+NH4]+

836.69772

310.1

[M+K]+

857.62706

307.5

[M+H-H2O]+

801.66116

286.8

[M+HCOO]-

863.66210

305.0

[M+CH3COO]-

877.67775

299.4

[M+Na-2H]-

839.63857

278.9

[M]+

818.66335

301.1

[M]-

818.66445

301.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe