PubChemLite - Pe-nme2(20:4(5z,8z,11z,14z)/22:2(13z,16z)) (C49H86NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C49H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,27,29,33,35,47H,5-12,17-18,23-26,28,30-32,34,36-46H2,1-4H3,(H,53,54)/b15-13-,16-14-,21-19-,22-20-,29-27-,35-33-

InChIKey

CSUCYSLABCYSCQ-VRUOKTQASA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	848.61641	304.7
[M+Na]+	870.59835	310.7
[M-H]-	846.60185	298.7
[M+NH4]+	865.64295	315.7
[M+K]+	886.57229	314.4
[M+H-H2O]+	830.60639	296.3
[M+HCOO]-	892.60733	305.3
[M+CH3COO]-	906.62298	307.7
[M+Na-2H]-	868.58380	283.6
[M]+	847.60858	303.8
[M]-	847.60968	303.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

848.61641

304.7

[M+Na]+

870.59835

310.7

[M-H]-

846.60185

298.7

[M+NH4]+

865.64295

315.7

[M+K]+

886.57229

314.4

[M+H-H2O]+

830.60639

296.3

[M+HCOO]-

892.60733

305.3

[M+CH3COO]-

906.62298

307.7

[M+Na-2H]-

868.58380

283.6

[M]+

847.60858

303.8

[M]-

847.60968

303.8

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

Pe-nme2(20:4(5z,8z,11z,14z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe