PubChemLite - Pe-nme(16:1(9z)/15:0) (C37H72NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H72NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38-3)46-37(40)30-28-26-24-22-19-17-15-13-11-9-7-5-2/h14,16,35,38H,4-13,15,17-34H2,1-3H3,(H,41,42)/b16-14-

InChIKey

CXYUDEXVAWCDFZ-PEZBUJJGSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (Z)-hexadec-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]+	690.50688	274.1
[M+Na]+	712.48882	277.5
[M-H]-	688.49232	266.5
[M+NH4]+	707.53342	279.6
[M+K]+	728.46276	278.2
[M+H-H2O]+	672.49686	264.7
[M+HCOO]-	734.49780	275.8
[M+CH3COO]-	748.51345	279.4
[M+Na-2H]-	710.47427	253.8
[M]+	689.49905	271.2
[M]-	689.50015	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.50688

274.1

[M+Na]+

712.48882

277.5

[M-H]-

688.49232

266.5

[M+NH4]+

707.53342

279.6

[M+K]+

728.46276

278.2

[M+H-H2O]+

672.49686

264.7

[M+HCOO]-

734.49780

275.8

[M+CH3COO]-

748.51345

279.4

[M+Na-2H]-

710.47427

253.8

[M]+

689.49905

271.2

[M]-

689.50015

271.2

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

Pe-nme(16:1(9z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe