PubChemLite - Pe-nme2(22:6(4z,7z,10z,13z,16z,19z)/20:5(5z,8z,11z,14z,17z)) (C49H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H76NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,24,26,28-31,34-37,47H,5-6,11-12,17-18,23,25,27,32-33,38-46H2,1-4H3,(H,53,54)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,26-24-,30-28-,31-29-,36-34-,37-35-

InChIKey

VTKHAOMKVPVLLE-WVDQHGRPSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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]+	838.53818	298.0
[M+Na]+	860.52012	307.0
[M-H]-	836.52362	296.1
[M+NH4]+	855.56472	310.6
[M+K]+	876.49406	308.3
[M+H-H2O]+	820.52816	289.8
[M+HCOO]-	882.52910	302.7
[M+CH3COO]-	896.54475	301.8
[M+Na-2H]-	858.50557	279.2
[M]+	837.53035	295.9
[M]-	837.53145	295.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

838.53818

298.0

[M+Na]+

860.52012

307.0

[M-H]-

836.52362

296.1

[M+NH4]+

855.56472

310.6

[M+K]+

876.49406

308.3

[M+H-H2O]+

820.52816

289.8

[M+HCOO]-

882.52910

302.7

[M+CH3COO]-

896.54475

301.8

[M+Na-2H]-

858.50557

279.2

[M]+

837.53035

295.9

[M]-

837.53145

295.9

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

Pe-nme2(22:6(4z,7z,10z,13z,16z,19z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe