PubChemLite - Pa(22:4(7z,10z,13z,16z)/16:1(9z)) (C41H71O8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,39H,3-10,12,15,19,22-23,26-38H2,1-2H3,(H2,44,45,46)/b13-11-,16-14-,18-17-,21-20-,25-24-/t39-/m1/s1

InChIKey

NOZGDLQDQDAWCY-XHXTXOFGSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	723.49593	271.2
[M+Na]+	745.47787	274.4
[M-H]-	721.48137	262.8
[M+NH4]+	740.52247	276.6
[M+K]+	761.45181	275.9
[M+H-H2O]+	705.48591	261.6
[M+HCOO]-	767.48685	275.2
[M+CH3COO]-	781.50250	277.9
[M+Na-2H]-	743.46332	251.3
[M]+	722.48810	268.9
[M]-	722.48920	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.49593

271.2

[M+Na]+

745.47787

274.4

[M-H]-

721.48137

262.8

[M+NH4]+

740.52247

276.6

[M+K]+

761.45181

275.9

[M+H-H2O]+

705.48591

261.6

[M+HCOO]-

767.48685

275.2

[M+CH3COO]-

781.50250

277.9

[M+Na-2H]-

743.46332

251.3

[M]+

722.48810

268.9

[M]-

722.48920

268.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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