PubChemLite - Pc(2:0/18:1(9z)) (C28H55NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)C)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C28H54NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)37-27(24-34-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h13-14,27H,6-12,15-25H2,1-5H3/p+1/b14-13-/t27-/m1/s1

InChIKey

QXMOMRCLDDYEGS-ZYRNGQCSSA-O

Compound name

2-[[(2R)-3-acetyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-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]+	565.37378	239.7
[M+Na]+	587.35572	244.2
[M-H]-	563.35922	238.8
[M+NH4]+	582.40032	248.4
[M+K]+	603.32966	241.0
[M+H-H2O]+	547.36376	226.4
[M+HCOO]-	609.36470	250.6
[M+CH3COO]-	623.38035	249.2
[M+Na-2H]-	585.34117	224.5
[M]+	564.36595	237.7
[M]-	564.36705	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.37378

239.7

[M+Na]+

587.35572

244.2

[M-H]-

563.35922

238.8

[M+NH4]+

582.40032

248.4

[M+K]+

603.32966

241.0

[M+H-H2O]+

547.36376

226.4

[M+HCOO]-

609.36470

250.6

[M+CH3COO]-

623.38035

249.2

[M+Na-2H]-

585.34117

224.5

[M]+

564.36595

237.7

[M]-

564.36705

237.7

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

Pc(2:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe