1-eicosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine (C44H89NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1

InChIKey

JJSZXCSTFDBBBZ-HUESYALOSA-O

Compound name

2-[[(2R)-2-hexadecanoyloxy-3-icosanoyloxypropoxy]-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]+	791.639846	295.9
[M+Na]+	813.621788	296.7
[M-H]-	789.625294	288.1
[M+NH4]+	808.666393	303.8
[M+K]+	829.595728	300.7
[M+H-H2O]+	773.629830	280.7
[M+HCOO]-	835.630771	299.4
[M+CH3COO]-	849.646421	294.2
[M+Na-2H]-	811.607236	273.3
[M]+	790.63202142	294.6
[M]-	790.63311858	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.639846

295.9

[M+Na]+

813.621788

296.7

[M-H]-

789.625294

288.1

[M+NH4]+

808.666393

303.8

[M+K]+

829.595728

300.7

[M+H-H2O]+

773.629830

280.7

[M+HCOO]-

835.630771

299.4

[M+CH3COO]-

849.646421

294.2

[M+Na-2H]-

811.607236

273.3

[M]+

790.63202142

294.6

[M]-

790.63311858

294.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe