PubChemLite - Pc(22:0/13:0) (C43H87NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-27-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/p+1/t41-/m1/s1

InChIKey

JXUNNMKLYVGIJB-VQJSHJPSSA-O

Compound name

2-[[(2R)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-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]+	777.62422	292.7
[M+Na]+	799.60616	293.6
[M-H]-	775.60966	285.2
[M+NH4]+	794.65076	300.6
[M+K]+	815.58010	297.2
[M+H-H2O]+	759.61420	277.6
[M+HCOO]-	821.61514	296.6
[M+CH3COO]-	835.63079	291.6
[M+Na-2H]-	797.59161	270.5
[M]+	776.61639	291.3
[M]-	776.61749	291.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.62422

292.7

[M+Na]+

799.60616

293.6

[M-H]-

775.60966

285.2

[M+NH4]+

794.65076

300.6

[M+K]+

815.58010

297.2

[M+H-H2O]+

759.61420

277.6

[M+HCOO]-

821.61514

296.6

[M+CH3COO]-

835.63079

291.6

[M+Na-2H]-

797.59161

270.5

[M]+

776.61639

291.3

[M]-

776.61749

291.3

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

Pc(22:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe