PubChemLite - Pe(p-18:1(11z)/20:0) (C43H84NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16,35,38,42H,3-13,15,17-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b16-14-,38-35-/t42-/m1/s1

InChIKey

QEDROTQEMCQUNE-QSKLCZHJSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-2-yl] icosanoate

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]+	758.60578	285.4
[M+Na]+	780.58772	288.7
[M+NH4]+	775.63232	288.8
[M+K]+	796.56166	289.2
[M-H]-	756.59122	272.8
[M+Na-2H]-	778.57317	283.6
[M]+	757.59795	283.2
[M]-	757.59905	283.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.60578

285.4

[M+Na]+

780.58772

288.7

[M+NH4]+

775.63232

288.8

[M+K]+

796.56166

289.2

[M-H]-

756.59122

272.8

[M+Na-2H]-

778.57317

283.6

[M]+

757.59795

283.2

[M]-

757.59905

283.2

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

Pe(p-18:1(11z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe