PubChemLite - Pa(18:1(9z)/22:6(4z,7z,10z,13z,16z,19z)) (C43H71O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1

InChIKey

VHSGASDFETVZBV-PYQLHGAXSA-N

Compound name

[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-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]+	747.49593	274.2
[M+Na]+	769.47787	278.2
[M-H]-	745.48137	266.7
[M+NH4]+	764.52247	280.3
[M+K]+	785.45181	279.6
[M+H-H2O]+	729.48591	264.5
[M+HCOO]-	791.48685	279.1
[M+CH3COO]-	805.50250	280.8
[M+Na-2H]-	767.46332	254.5
[M]+	746.48810	271.7
[M]-	746.48920	271.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.49593

274.2

[M+Na]+

769.47787

278.2

[M-H]-

745.48137

266.7

[M+NH4]+

764.52247

280.3

[M+K]+

785.45181

279.6

[M+H-H2O]+

729.48591

264.5

[M+HCOO]-

791.48685

279.1

[M+CH3COO]-

805.50250

280.8

[M+Na-2H]-

767.46332

254.5

[M]+

746.48810

271.7

[M]-

746.48920

271.7

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

Pa(18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe