PubChemLite - Pc(o-17:0/17:0) (C42H87NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)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

SLZUFSMGYDSDNB-VQJSHJPSSA-O

Compound name

2-[[(2R)-2-heptadecanoyloxy-3-heptadecoxypropoxy]-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]+	749.62928	290.2
[M+Na]+	771.61122	290.7
[M-H]-	747.61472	280.1
[M+NH4]+	766.65582	295.4
[M+K]+	787.58516	293.9
[M+H-H2O]+	731.61926	274.4
[M+HCOO]-	793.62020	296.2
[M+CH3COO]-	807.63585	288.5
[M+Na-2H]-	769.59667	267.5
[M]+	748.62145	288.0
[M]-	748.62255	288.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.62928

290.2

[M+Na]+

771.61122

290.7

[M-H]-

747.61472

280.1

[M+NH4]+

766.65582

295.4

[M+K]+

787.58516

293.9

[M+H-H2O]+

731.61926

274.4

[M+HCOO]-

793.62020

296.2

[M+CH3COO]-

807.63585

288.5

[M+Na-2H]-

769.59667

267.5

[M]+

748.62145

288.0

[M]-

748.62255

288.0

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

Pc(o-17:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe