PubChemLite - Pc(o-14:0/22:0) (C44H91NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/t43-/m1/s1

InChIKey

KRRFXAFWBWXGHS-VZUYHUTRSA-O

Compound name

2-[[(2R)-2-docosanoyloxy-3-tetradecoxypropoxy]-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]+	777.66058	296.6
[M+Na]+	799.64252	296.8
[M-H]-	775.64602	285.8
[M+NH4]+	794.68712	301.8
[M+K]+	815.61646	300.8
[M+H-H2O]+	759.65056	280.6
[M+HCOO]-	821.65150	301.9
[M+CH3COO]-	835.66715	293.8
[M+Na-2H]-	797.62797	273.2
[M]+	776.65275	294.6
[M]-	776.65385	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.66058

296.6

[M+Na]+

799.64252

296.8

[M-H]-

775.64602

285.8

[M+NH4]+

794.68712

301.8

[M+K]+

815.61646

300.8

[M+H-H2O]+

759.65056

280.6

[M+HCOO]-

821.65150

301.9

[M+CH3COO]-

835.66715

293.8

[M+Na-2H]-

797.62797

273.2

[M]+

776.65275

294.6

[M]-

776.65385

294.6

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

Pc(o-14:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe