PubChemLite - Pe-nme2(20:3(5z,8z,11z)/22:6(4z,7z,10z,13z,16z,19z)) (C49H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C49H80NO8P/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/h7,9,13,15,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,29-27-,32-30-,35-33-,38-36-

InChIKey

NKVSHDDWYXEVGI-LPBQIQBYSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	842.56941	300.4
[M+Na]+	864.55135	308.2
[M-H]-	840.55485	296.9
[M+NH4]+	859.59595	312.3
[M+K]+	880.52529	310.5
[M+H-H2O]+	824.55939	292.1
[M+HCOO]-	886.56033	303.5
[M+CH3COO]-	900.57598	304.2
[M+Na-2H]-	862.53680	280.7
[M]+	841.56158	298.8
[M]-	841.56268	298.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

842.56941

300.4

[M+Na]+

864.55135

308.2

[M-H]-

840.55485

296.9

[M+NH4]+

859.59595

312.3

[M+K]+

880.52529

310.5

[M+H-H2O]+

824.55939

292.1

[M+HCOO]-

886.56033

303.5

[M+CH3COO]-

900.57598

304.2

[M+Na-2H]-

862.53680

280.7

[M]+

841.56158

298.8

[M]-

841.56268

298.8

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

Pe-nme2(20:3(5z,8z,11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe