PubChemLite - Pe-nme(18:4(6z,9z,12z,15z)/15:0) (C39H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC

InChI

InChI=1S/C39H70NO8P/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/h6,8,12,14,18-19,22-23,37,40H,4-5,7,9-11,13,15-17,20-21,24-36H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,23-22-

InChIKey

QJMJTOYMRBQBAV-ZHPHPZEXSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	712.49118	274.7
[M+Na]+	734.47312	279.6
[M-H]-	710.47662	268.8
[M+NH4]+	729.51772	281.2
[M+K]+	750.44706	279.7
[M+H-H2O]+	694.48116	265.3
[M+HCOO]-	756.48210	278.2
[M+CH3COO]-	770.49775	281.1
[M+Na-2H]-	732.45857	255.2
[M]+	711.48335	271.4
[M]-	711.48445	271.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.49118

274.7

[M+Na]+

734.47312

279.6

[M-H]-

710.47662

268.8

[M+NH4]+

729.51772

281.2

[M+K]+

750.44706

279.7

[M+H-H2O]+

694.48116

265.3

[M+HCOO]-

756.48210

278.2

[M+CH3COO]-

770.49775

281.1

[M+Na-2H]-

732.45857

255.2

[M]+

711.48335

271.4

[M]-

711.48445

271.4

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

Pe-nme(18:4(6z,9z,12z,15z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe