PubChemLite - Pe-nme(22:1(13z)/22:4(7z,10z,13z,16z)) (C50H90NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C50H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,25,27,31,33,48,51H,4-12,14,16-17,22-24,26,28-30,32,34-47H2,1-3H3,(H,54,55)/b15-13-,20-18-,21-19-,27-25-,33-31-

InChIKey

VNEIQZWWLDVLQE-UUJCXMIMSA-N

Compound name

[2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (Z)-docos-13-enoate

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]+	864.64768	307.2
[M+Na]+	886.62962	310.7
[M-H]-	862.63312	297.9
[M+NH4]+	881.67422	313.8
[M+K]+	902.60356	314.9
[M+H-H2O]+	846.63766	296.8
[M+HCOO]-	908.63860	307.3
[M+CH3COO]-	922.65425	308.9
[M+Na-2H]-	884.61507	283.9
[M]+	863.63985	304.9
[M]-	863.64095	304.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

864.64768

307.2

[M+Na]+

886.62962

310.7

[M-H]-

862.63312

297.9

[M+NH4]+

881.67422

313.8

[M+K]+

902.60356

314.9

[M+H-H2O]+

846.63766

296.8

[M+HCOO]-

908.63860

307.3

[M+CH3COO]-

922.65425

308.9

[M+Na-2H]-

884.61507

283.9

[M]+

863.63985

304.9

[M]-

863.64095

304.9

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

Pe-nme(22:1(13z)/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe