PubChemLite - Pa(18:3(9z,12z,15z)/22:0) (C43H79O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)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/h6,8,12,14,18,23,41H,3-5,7,9-11,13,15-17,19-22,24-40H2,1-2H3,(H2,46,47,48)/b8-6-,14-12-,23-18-/t41-/m1/s1

InChIKey

SFRYFFAIUARNIM-LAPHBECMSA-N

Compound name

[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-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	283.2
[M+Na]+	777.54052	284.5
[M+NH4]+	772.58512	286.9
[M+K]+	793.51446	285.7
[M-H]-	753.54402	271.5
[M+Na-2H]-	775.52597	281.6
[M]+	754.55075	281.1
[M]-	754.55185	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.55858

283.2

[M+Na]+

777.54052

284.5

[M+NH4]+

772.58512

286.9

[M+K]+

793.51446

285.7

[M-H]-

753.54402

271.5

[M+Na-2H]-

775.52597

281.6

[M]+

754.55075

281.1

[M]-

754.55185

281.1

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

Pa(18:3(9z,12z,15z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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