PubChemLite - Pe-nme(22:1(13z)/16:0) (C44H86NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H86NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-24-17-15-13-11-9-7-5-2/h18-19,42,45H,4-17,20-41H2,1-3H3,(H,48,49)/b19-18-

InChIKey

QXSRFUVYVOCDAO-HNENSFHCSA-N

Compound name

[2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (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]+	788.61641	296.8
[M+Na]+	810.59835	298.9
[M-H]-	786.60185	286.4
[M+NH4]+	805.64295	302.1
[M+K]+	826.57229	302.5
[M+H-H2O]+	770.60639	286.6
[M+HCOO]-	832.60733	295.7
[M+CH3COO]-	846.62298	298.0
[M+Na-2H]-	808.58380	273.6
[M]+	787.60858	294.4
[M]-	787.60968	294.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

788.61641

296.8

[M+Na]+

810.59835

298.9

[M-H]-

786.60185

286.4

[M+NH4]+

805.64295

302.1

[M+K]+

826.57229

302.5

[M+H-H2O]+

770.60639

286.6

[M+HCOO]-

832.60733

295.7

[M+CH3COO]-

846.62298

298.0

[M+Na-2H]-

808.58380

273.6

[M]+

787.60858

294.4

[M]-

787.60968

294.4

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)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe