PubChemLite - 578008-43-2 (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)O)O

InChI

InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1

InChIKey

CFOFZYMMJZILHE-XGTWDWJNSA-N

Compound name

(4Z,7S,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-4,8,10,13,15,19-hexaenoic acid

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]+	361.23735	195.5
[M+Na]+	383.21929	196.5
[M-H]-	359.22279	189.1
[M+NH4]+	378.26389	189.7
[M+K]+	399.19323	188.8
[M+H-H2O]+	343.22733	189.2
[M+HCOO]-	405.22827	199.1
[M+CH3COO]-	419.24392	208.2
[M+Na-2H]-	381.20474	189.2
[M]+	360.22952	195.5
[M]-	360.23062	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

195.5

[M+Na]+

383.21929

196.5

[M-H]-

359.22279

189.1

[M+NH4]+

378.26389

189.7

[M+K]+

399.19323

188.8

[M+H-H2O]+

343.22733

189.2

[M+HCOO]-

405.22827

199.1

[M+CH3COO]-

419.24392

208.2

[M+Na-2H]-

381.20474

189.2

[M]+

360.22952

195.5

[M]-

360.23062

195.5

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

578008-43-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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