PubChemLite - Pa(20:2(11z,14z)/20:3(8z,11z,14z)) (C43H75O8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,41H,3-10,15-16,21-23,25,27-40H2,1-2H3,(H2,46,47,48)/b13-11-,14-12-,19-17-,20-18-,26-24-/t41-/m1/s1

InChIKey

VJOUDZQDTXOKGX-JVLAKAHBSA-N

Compound name

[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (11Z,14Z)-icosa-11,14-dienoate

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]+	751.52724	277.6
[M+Na]+	773.50918	280.4
[M-H]-	749.51268	268.4
[M+NH4]+	768.55378	283.0
[M+K]+	789.48312	282.8
[M+H-H2O]+	733.51722	267.8
[M+HCOO]-	795.51816	280.8
[M+CH3COO]-	809.53381	283.2
[M+Na-2H]-	771.49463	256.9
[M]+	750.51941	275.5
[M]-	750.52051	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.52724

277.6

[M+Na]+

773.50918

280.4

[M-H]-

749.51268

268.4

[M+NH4]+

768.55378

283.0

[M+K]+

789.48312

282.8

[M+H-H2O]+

733.51722

267.8

[M+HCOO]-

795.51816

280.8

[M+CH3COO]-

809.53381

283.2

[M+Na-2H]-

771.49463

256.9

[M]+

750.51941

275.5

[M]-

750.52051

275.5

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

Pa(20:2(11z,14z)/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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