PubChemLite - Gpetn(16:0p/22:6(4z,7z,10z,13z,16z,19z)) (C43H74NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35-/t42-/m1/s1

InChIKey

WVGALBKSWOUIEZ-XNHMFJFDSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-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]+	748.52754	275.6
[M+Na]+	770.50948	280.9
[M-H]-	746.51298	267.2
[M+NH4]+	765.55408	279.2
[M+K]+	786.48342	281.0
[M+H-H2O]+	730.51752	264.7
[M+HCOO]-	792.51846	281.1
[M+CH3COO]-	806.53411	286.8
[M+Na-2H]-	768.49493	255.3
[M]+	747.51971	270.3
[M]-	747.52081	270.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.52754

275.6

[M+Na]+

770.50948

280.9

[M-H]-

746.51298

267.2

[M+NH4]+

765.55408

279.2

[M+K]+

786.48342

281.0

[M+H-H2O]+

730.51752

264.7

[M+HCOO]-

792.51846

281.1

[M+CH3COO]-

806.53411

286.8

[M+Na-2H]-

768.49493

255.3

[M]+

747.51971

270.3

[M]-

747.52081

270.3

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

Gpetn(16:0p/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe