PubChemLite - Pe-nme(18:1(9z)/15:0) (C39H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40-3)48-39(42)32-30-28-26-24-21-17-15-13-11-9-7-5-2/h18-19,37,40H,4-17,20-36H2,1-3H3,(H,43,44)/b19-18-

InChIKey

OFUJTFQCDASZGX-HNENSFHCSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-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]+	718.53818	280.7
[M+Na]+	740.52012	283.7
[M-H]-	716.52362	272.3
[M+NH4]+	735.56472	286.1
[M+K]+	756.49406	285.2
[M+H-H2O]+	700.52816	271.1
[M+HCOO]-	762.52910	281.6
[M+CH3COO]-	776.54475	284.8
[M+Na-2H]-	738.50557	259.6
[M]+	717.53035	277.9
[M]-	717.53145	277.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.53818

280.7

[M+Na]+

740.52012

283.7

[M-H]-

716.52362

272.3

[M+NH4]+

735.56472

286.1

[M+K]+

756.49406

285.2

[M+H-H2O]+

700.52816

271.1

[M+HCOO]-

762.52910

281.6

[M+CH3COO]-

776.54475

284.8

[M+Na-2H]-

738.50557

259.6

[M]+

717.53035

277.9

[M]-

717.53145

277.9

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

Pe-nme(18:1(9z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe