PubChemLite - Pc(o-15:0/20:4) (C43H81NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,28,30,42H,6-13,15,17-19,22,25-27,29,31-41H2,1-5H3/p+1/b16-14-,21-20-,24-23-,30-28-/t42-/m1/s1

InChIKey

MFFFBVHQDOZANB-HYOAJTFGSA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-pentadecoxypropoxy]phosphoryl]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]+	755.58238	284.3
[M+Na]+	777.56432	287.1
[M-H]-	753.56782	277.1
[M+NH4]+	772.60892	290.8
[M+K]+	793.53826	288.9
[M+H-H2O]+	737.57236	268.6
[M+HCOO]-	799.57330	293.3
[M+CH3COO]-	813.58895	285.5
[M+Na-2H]-	775.54977	263.4
[M]+	754.57455	281.4
[M]-	754.57565	281.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.58238

284.3

[M+Na]+

777.56432

287.1

[M-H]-

753.56782

277.1

[M+NH4]+

772.60892

290.8

[M+K]+

793.53826

288.9

[M+H-H2O]+

737.57236

268.6

[M+HCOO]-

799.57330

293.3

[M+CH3COO]-

813.58895

285.5

[M+Na-2H]-

775.54977

263.4

[M]+

754.57455

281.4

[M]-

754.57565

281.4

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

Pc(o-15:0/20:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe