PubChemLite - Pe-nme(22:1(13z)/15:0) (C43H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C43H84NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44-3)52-43(46)36-34-32-30-28-25-17-15-13-11-9-7-5-2/h18-19,41,44H,4-17,20-40H2,1-3H3,(H,47,48)/b19-18-

InChIKey

ACIVYFFYBKQLTK-HNENSFHCSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate

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]+	774.60072	293.6
[M+Na]+	796.58266	295.9
[M-H]-	772.58616	283.6
[M+NH4]+	791.62726	298.9
[M+K]+	812.55660	299.1
[M+H-H2O]+	756.59070	283.6
[M+HCOO]-	818.59164	292.9
[M+CH3COO]-	832.60729	295.4
[M+Na-2H]-	794.56811	270.9
[M]+	773.59289	291.2
[M]-	773.59399	291.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.60072

293.6

[M+Na]+

796.58266

295.9

[M-H]-

772.58616

283.6

[M+NH4]+

791.62726

298.9

[M+K]+

812.55660

299.1

[M+H-H2O]+

756.59070

283.6

[M+HCOO]-

818.59164

292.9

[M+CH3COO]-

832.60729

295.4

[M+Na-2H]-

794.56811

270.9

[M]+

773.59289

291.2

[M]-

773.59399

291.2

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

Pe-nme(22:1(13z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe