PubChemLite - Pe-nme2(18:0/20:3(5z,8z,11z)) (C45H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C45H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,24,26,30,32,43H,5-18,20,22-23,25,27-29,31,33-42H2,1-4H3,(H,49,50)/b21-19-,26-24-,32-30-

InChIKey

LKZVMFNMCIOGIZ-AANOQDASSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	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(18:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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