PubChemLite - 1-eicosyl-2-docosanoyl-sn-glycero-3-phosphocholine (C50H103NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/p+1/t49-/m1/s1

InChIKey

BJUWREINODTBMO-ANFMRNGASA-O

Compound name

2-[[(2R)-2-docosanoyloxy-3-icosoxypropoxy]-hydroxyphosphoryl]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]+	861.75448	315.3
[M+Na]+	883.73642	314.4
[M-H]-	859.73992	302.3
[M+NH4]+	878.78102	320.5
[M+K]+	899.71036	321.0
[M+H-H2O]+	843.74446	298.8
[M+HCOO]-	905.74540	318.4
[M+CH3COO]-	919.76105	309.2
[M+Na-2H]-	881.72187	289.6
[M]+	860.74665	313.8
[M]-	860.74775	313.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.75448

315.3

[M+Na]+

883.73642

314.4

[M-H]-

859.73992

302.3

[M+NH4]+

878.78102

320.5

[M+K]+

899.71036

321.0

[M+H-H2O]+

843.74446

298.8

[M+HCOO]-

905.74540

318.4

[M+CH3COO]-

919.76105

309.2

[M+Na-2H]-

881.72187

289.6

[M]+

860.74665

313.8

[M]-

860.74775

313.8

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

1-eicosyl-2-docosanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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