PubChemLite - Pe(p-18:0/18:0) (C41H82NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33-/t40-/m1/s1

InChIKey

PUIDBOSHDUSBPJ-DZGZMTAISA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] octadecanoate

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]+	732.59018	281.5
[M+Na]+	754.57212	283.4
[M-H]-	730.57562	268.8
[M+NH4]+	749.61672	283.2
[M+K]+	770.54606	285.5
[M+H-H2O]+	714.58016	270.5
[M+HCOO]-	776.58110	282.6
[M+CH3COO]-	790.59675	288.7
[M+Na-2H]-	752.55757	258.9
[M]+	731.58235	277.2
[M]-	731.58345	277.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.59018

281.5

[M+Na]+

754.57212

283.4

[M-H]-

730.57562

268.8

[M+NH4]+

749.61672

283.2

[M+K]+

770.54606

285.5

[M+H-H2O]+

714.58016

270.5

[M+HCOO]-

776.58110

282.6

[M+CH3COO]-

790.59675

288.7

[M+Na-2H]-

752.55757

258.9

[M]+

731.58235

277.2

[M]-

731.58345

277.2

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

Pe(p-18:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe