PubChemLite - Pe-nme2(18:3(9z,12z,15z)/14:1(9z)) (C39H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h7,9,12-15,18-19,37H,5-6,8,10-11,16-17,20-36H2,1-4H3,(H,43,44)/b9-7-,14-12-,15-13-,19-18-

InChIKey

FITLFGSYCQWVAN-OLRBJXQPSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	712.49118	276.6
[M+Na]+	734.47312	283.1
[M-H]-	710.47662	272.8
[M+NH4]+	729.51772	287.1
[M+K]+	750.44706	283.6
[M+H-H2O]+	694.48116	269.0
[M+HCOO]-	756.48210	279.4
[M+CH3COO]-	770.49775	283.8
[M+Na-2H]-	732.45857	258.4
[M]+	711.48335	274.9
[M]-	711.48445	274.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.49118

276.6

[M+Na]+

734.47312

283.1

[M-H]-

710.47662

272.8

[M+NH4]+

729.51772

287.1

[M+K]+

750.44706

283.6

[M+H-H2O]+

694.48116

269.0

[M+HCOO]-

756.48210

279.4

[M+CH3COO]-

770.49775

283.8

[M+Na-2H]-

732.45857

258.4

[M]+

711.48335

274.9

[M]-

711.48445

274.9

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

Pe-nme2(18:3(9z,12z,15z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe