Diundecyl phosphatidyl choline (C32H65NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1

InChIKey

IJFVSSZAOYLHEE-SSEXGKCCSA-O

Compound name

2-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-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]+	623.452036	256.0
[M+Na]+	645.433978	259.1
[M-H]-	621.437484	252.7
[M+NH4]+	640.478583	264.1
[M+K]+	661.407918	258.0
[M+H-H2O]+	605.442020	242.1
[M+HCOO]-	667.442961	264.3
[M+CH3COO]-	681.458611	262.0
[M+Na-2H]-	643.419426	238.4
[M]+	622.44421142	254.1
[M]-	622.44530858	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.452036

256.0

[M+Na]+

645.433978

259.1

[M-H]-

621.437484

252.7

[M+NH4]+

640.478583

264.1

[M+K]+

661.407918

258.0

[M+H-H2O]+

605.442020

242.1

[M+HCOO]-

667.442961

264.3

[M+CH3COO]-

681.458611

262.0

[M+Na-2H]-

643.419426

238.4

[M]+

622.44421142

254.1

[M]-

622.44530858

254.1

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

Diundecyl phosphatidyl choline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe