PubChemLite - Chebi:223358 (C26H34O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C1=C(C=C(C=C1O)O)O

InChI

InChI=1S/C26H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-24(29)20-22(27)21-25(26)30/h3-4,6-7,9-10,12-13,15-16,20-21,27,29-30H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-

InChIKey

JGENOJYUFVSJRO-JLNKQSITSA-N

Compound name

(5Z,8Z,11Z,14Z,17Z)-1-(2,4,6-trihydroxyphenyl)icosa-5,8,11,14,17-pentaen-1-one

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]+	411.25298	205.4
[M+Na]+	433.23492	208.6
[M-H]-	409.23842	203.0
[M+NH4]+	428.27952	214.4
[M+K]+	449.20886	199.2
[M+H-H2O]+	393.24296	197.9
[M+HCOO]-	455.24390	220.8
[M+CH3COO]-	469.25955	219.5
[M+Na-2H]-	431.22037	200.1
[M]+	410.24515	207.5
[M]-	410.24625	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.25298

205.4

[M+Na]+

433.23492

208.6

[M-H]-

409.23842

203.0

[M+NH4]+

428.27952

214.4

[M+K]+

449.20886

199.2

[M+H-H2O]+

393.24296

197.9

[M+HCOO]-

455.24390

220.8

[M+CH3COO]-

469.25955

219.5

[M+Na-2H]-

431.22037

200.1

[M]+

410.24515

207.5

[M]-

410.24625

207.5

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

Chebi:223358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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