PubChemLite - Pe-nme(18:1(11z)/14:1(9z)) (C38H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C38H72NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h11,13-14,16,36,39H,4-10,12,15,17-35H2,1-3H3,(H,42,43)/b13-11-,16-14-

InChIKey

LHQKDJUFHRJZQF-IEFDFHFWSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	702.50688	275.3
[M+Na]+	724.48882	279.2
[M-H]-	700.49232	268.1
[M+NH4]+	719.53342	281.1
[M+K]+	740.46276	279.8
[M+H-H2O]+	684.49686	265.9
[M+HCOO]-	746.49780	277.5
[M+CH3COO]-	760.51345	280.9
[M+Na-2H]-	722.47427	255.1
[M]+	701.49905	272.3
[M]-	701.50015	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.50688

275.3

[M+Na]+

724.48882

279.2

[M-H]-

700.49232

268.1

[M+NH4]+

719.53342

281.1

[M+K]+

740.46276

279.8

[M+H-H2O]+

684.49686

265.9

[M+HCOO]-

746.49780

277.5

[M+CH3COO]-

760.51345

280.9

[M+Na-2H]-

722.47427

255.1

[M]+

701.49905

272.3

[M]-

701.50015

272.3

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(11z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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