Pc(17:0/18:0) (C43H87NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

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

InChIKey

YJWIMUXYXBHXDA-VQJSHJPSSA-O

Compound name

2-[[(2R)-3-heptadecanoyloxy-2-octadecanoyloxypropoxy]-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]+	777.624216	292.7
[M+Na]+	799.606158	293.6
[M-H]-	775.609664	285.2
[M+NH4]+	794.650763	300.6
[M+K]+	815.580098	297.3
[M+H-H2O]+	759.614200	277.6
[M+HCOO]-	821.615141	296.6
[M+CH3COO]-	835.630791	291.6
[M+Na-2H]-	797.591606	270.5
[M]+	776.61639142	291.3
[M]-	776.61748858	291.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.624216

292.7

[M+Na]+

799.606158

293.6

[M-H]-

775.609664

285.2

[M+NH4]+

794.650763

300.6

[M+K]+

815.580098

297.3

[M+H-H2O]+

759.614200

277.6

[M+HCOO]-

821.615141

296.6

[M+CH3COO]-

835.630791

291.6

[M+Na-2H]-

797.591606

270.5

[M]+

776.61639142

291.3

[M]-

776.61748858

291.3

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

Pc(17:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe