PubChemLite - Pe-nme2(20:0/18:3(9z,12z,15z)) (C45H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-2/h8,10,14,16,20,23,43H,5-7,9,11-13,15,17-19,21-22,24-42H2,1-4H3,(H,49,50)/b10-8-,16-14-,23-20-

InChIKey

PMBNAPIVDNRZLC-JTJFNRDYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate

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]+	798.60072	297.6
[M+Na]+	820.58266	302.4
[M-H]-	796.58616	290.6
[M+NH4]+	815.62726	307.6
[M+K]+	836.55660	305.9
[M+H-H2O]+	780.59070	289.4
[M+HCOO]-	842.59164	297.2
[M+CH3COO]-	856.60729	300.9
[M+Na-2H]-	818.56811	276.5
[M]+	797.59289	296.7
[M]-	797.59399	296.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.60072

297.6

[M+Na]+

820.58266

302.4

[M-H]-

796.58616

290.6

[M+NH4]+

815.62726

307.6

[M+K]+

836.55660

305.9

[M+H-H2O]+

780.59070

289.4

[M+HCOO]-

842.59164

297.2

[M+CH3COO]-

856.60729

300.9

[M+Na-2H]-

818.56811

276.5

[M]+

797.59289

296.7

[M]-

797.59399

296.7

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

Pe-nme2(20:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe