PubChemLite - Pe-nme(22:5(4z,7z,10z,13z,16z)/22:2(13z,16z)) (C50H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C50H86NO8P/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/h12-15,18-21,24,26,30,32,36,38,48,51H,4-11,16-17,22-23,25,27-29,31,33-35,37,39-47H2,1-3H3,(H,54,55)/b14-12-,15-13-,20-18-,21-19-,26-24-,32-30-,38-36-

InChIKey

PPULXRQGCPWNMB-HZZVRAMFSA-N

Compound name

[1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	860.61641	303.7
[M+Na]+	882.59835	308.5
[M-H]-	858.60185	296.1
[M+NH4]+	877.64295	310.9
[M+K]+	898.57229	311.8
[M+H-H2O]+	842.60639	293.4
[M+HCOO]-	904.60733	305.5
[M+CH3COO]-	918.62298	306.7
[M+Na-2H]-	880.58380	281.4
[M]+	859.60858	301.0
[M]-	859.60968	301.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

860.61641

303.7

[M+Na]+

882.59835

308.5

[M-H]-

858.60185

296.1

[M+NH4]+

877.64295

310.9

[M+K]+

898.57229

311.8

[M+H-H2O]+

842.60639

293.4

[M+HCOO]-

904.60733

305.5

[M+CH3COO]-

918.62298

306.7

[M+Na-2H]-

880.58380

281.4

[M]+

859.60858

301.0

[M]-

859.60968

301.0

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

Pe-nme(22:5(4z,7z,10z,13z,16z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe