PubChemLite - Pg(22:1(11z)/22:6(4z,7z,10z,13z,16z,19z)) (C50H85O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)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/C50H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47-48,51-52H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-/t47-,48+/m0/s1

InChIKey

CHNWLKVDRKPRKY-ZGBDJZGZSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (Z)-docos-11-enoate

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]+	877.59528	301.3
[M+Na]+	899.57722	302.5
[M-H]-	875.58072	293.3
[M+NH4]+	894.62182	307.9
[M+K]+	915.55116	307.1
[M+H-H2O]+	859.58526	290.5
[M+HCOO]-	921.58620	299.1
[M+CH3COO]-	935.60185	301.0
[M+Na-2H]-	897.56267	277.9
[M]+	876.58745	300.3
[M]-	876.58855	300.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.59528

301.3

[M+Na]+

899.57722

302.5

[M-H]-

875.58072

293.3

[M+NH4]+

894.62182

307.9

[M+K]+

915.55116

307.1

[M+H-H2O]+

859.58526

290.5

[M+HCOO]-

921.58620

299.1

[M+CH3COO]-

935.60185

301.0

[M+Na-2H]-

897.56267

277.9

[M]+

876.58745

300.3

[M]-

876.58855

300.3

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

Pg(22:1(11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe