PubChemLite - Pa(18:3(6z,9z,12z)/22:0) (C43H79O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C43H79O8P/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/h12,14,18,23,27,29,41H,3-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3,(H2,46,47,48)/b14-12-,23-18-,29-27-/t41-/m1/s1

InChIKey

JSDLJUHTHSRZTH-KSBWAUAKSA-N

Compound name

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate

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]+	755.55858	281.4
[M+Na]+	777.54052	283.0
[M-H]-	753.54402	270.5
[M+NH4]+	772.58512	286.1
[M+K]+	793.51446	286.3
[M+H-H2O]+	737.54856	271.4
[M+HCOO]-	799.54950	282.9
[M+CH3COO]-	813.56515	285.6
[M+Na-2H]-	775.52597	259.7
[M]+	754.55075	279.7
[M]-	754.55185	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.55858

281.4

[M+Na]+

777.54052

283.0

[M-H]-

753.54402

270.5

[M+NH4]+

772.58512

286.1

[M+K]+

793.51446

286.3

[M+H-H2O]+

737.54856

271.4

[M+HCOO]-

799.54950

282.9

[M+CH3COO]-

813.56515

285.6

[M+Na-2H]-

775.52597

259.7

[M]+

754.55075

279.7

[M]-

754.55185

279.7

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

Pa(18:3(6z,9z,12z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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