PubChemLite - Pe-nme(18:3(6z,9z,12z)/16:1(9z)) (C40H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C40H72NO8P/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h12,14-15,17-19,22,24,38,41H,4-11,13,16,20-21,23,25-37H2,1-3H3,(H,44,45)/b14-12-,17-15-,19-18-,24-22-

InChIKey

CQJXCYMWKWMMKE-AZEQXFDNSA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	726.50688	277.1
[M+Na]+	748.48882	281.5
[M+NH4]+	743.53342	282.2
[M+K]+	764.46276	281.4
[M-H]-	724.49232	269.3
[M+Na-2H]-	746.47427	277.5
[M]+	725.49905	276.6
[M]-	725.50015	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.50688

277.1

[M+Na]+

748.48882

281.5

[M+NH4]+

743.53342

282.2

[M+K]+

764.46276

281.4

[M-H]-

724.49232

269.3

[M+Na-2H]-

746.47427

277.5

[M]+

725.49905

276.6

[M]-

725.50015

276.6

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

Pe-nme(18:3(6z,9z,12z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe