PubChemLite - Pe-nme2(18:1(11z)/16:0) (C41H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C41H80NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h15,17,39H,5-14,16,18-38H2,1-4H3,(H,45,46)/b17-15-

InChIKey

VFEVSNOZAAPKDC-ICFOKQHNSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-11-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]+	746.56941	288.7
[M+Na]+	768.55135	293.0
[M-H]-	744.55485	281.6
[M+NH4]+	763.59595	298.1
[M+K]+	784.52529	295.8
[M+H-H2O]+	728.55939	280.8
[M+HCOO]-	790.56033	288.1
[M+CH3COO]-	804.57598	292.8
[M+Na-2H]-	766.53680	268.2
[M]+	745.56158	287.8
[M]-	745.56268	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.56941

288.7

[M+Na]+

768.55135

293.0

[M-H]-

744.55485

281.6

[M+NH4]+

763.59595

298.1

[M+K]+

784.52529

295.8

[M+H-H2O]+

728.55939

280.8

[M+HCOO]-

790.56033

288.1

[M+CH3COO]-

804.57598

292.8

[M+Na-2H]-

766.53680

268.2

[M]+

745.56158

287.8

[M]-

745.56268

287.8

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

Pe-nme2(18:1(11z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe