PubChemLite - 1-hexadecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine (C40H83NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/p+1/t39-/m1/s1

InChIKey

WOTHHEHCEYHCFE-LDLOPFEMSA-O

Compound name

2-[[(2R)-2-hexadecanoyloxy-3-hexadecoxypropoxy]-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]+	721.59798	283.6
[M+Na]+	743.57992	284.6
[M-H]-	719.58342	274.3
[M+NH4]+	738.62452	288.9
[M+K]+	759.55386	286.9
[M+H-H2O]+	703.58796	268.0
[M+HCOO]-	765.58890	290.5
[M+CH3COO]-	779.60455	283.2
[M+Na-2H]-	741.56537	261.8
[M]+	720.59015	281.4
[M]-	720.59125	281.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.59798

283.6

[M+Na]+

743.57992

284.6

[M-H]-

719.58342

274.3

[M+NH4]+

738.62452

288.9

[M+K]+

759.55386

286.9

[M+H-H2O]+

703.58796

268.0

[M+HCOO]-

765.58890

290.5

[M+CH3COO]-

779.60455

283.2

[M+Na-2H]-

741.56537

261.8

[M]+

720.59015

281.4

[M]-

720.59125

281.4

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

1-hexadecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe