Pe(18:0/17:1(9z)) (C40H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCC

InChI

InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h16,18,38H,3-15,17,19-37,41H2,1-2H3,(H,44,45)/b18-16-/t38-/m1/s1

InChIKey

CSGIGSOZYMYFOM-WYRBGLKBSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] 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]+	732.553776	278.7
[M+Na]+	754.535718	281.5
[M-H]-	730.539224	269.5
[M+NH4]+	749.580323	283.1
[M+K]+	770.509658	283.1
[M+H-H2O]+	714.543760	268.6
[M+HCOO]-	776.544701	278.6
[M+CH3COO]-	790.560351	287.0
[M+Na-2H]-	752.521166	257.3
[M]+	731.54595142	275.1
[M]-	731.54704858	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.553776

278.7

[M+Na]+

754.535718

281.5

[M-H]-

730.539224

269.5

[M+NH4]+

749.580323

283.1

[M+K]+

770.509658

283.1

[M+H-H2O]+

714.543760

268.6

[M+HCOO]-

776.544701

278.6

[M+CH3COO]-

790.560351

287.0

[M+Na-2H]-

752.521166

257.3

[M]+

731.54595142

275.1

[M]-

731.54704858

275.1

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

Pe(18:0/17:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe