PubChemLite - Chembl149706 (C21H20Cl2O6)

Structural Information

Molecular Formula

SMILES

CCCCCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O

InChI

InChI=1S/C21H20Cl2O6/c1-2-3-4-5-6-13(11-7-14(20(26)27)18(24)16(22)9-11)12-8-15(21(28)29)19(25)17(23)10-12/h6-10,24-25H,2-5H2,1H3,(H,26,27)(H,28,29)

InChIKey

YLZUMCVSEHJEGG-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)hept-1-enyl]-3-chloro-2-hydroxybenzoic 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]+	439.07098	192.1
[M+Na]+	461.05292	199.8
[M-H]-	437.05642	193.8
[M+NH4]+	456.09752	200.9
[M+K]+	477.02686	192.8
[M+H-H2O]+	421.06096	187.5
[M+HCOO]-	483.06190	197.9
[M+CH3COO]-	497.07755	221.2
[M+Na-2H]-	459.03837	187.0
[M]+	438.06315	197.4
[M]-	438.06425	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.07098

192.1

[M+Na]+

461.05292

199.8

[M-H]-

437.05642

193.8

[M+NH4]+

456.09752

200.9

[M+K]+

477.02686

192.8

[M+H-H2O]+

421.06096

187.5

[M+HCOO]-

483.06190

197.9

[M+CH3COO]-

497.07755

221.2

[M+Na-2H]-

459.03837

187.0

[M]+

438.06315

197.4

[M]-

438.06425

197.4

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

Chembl149706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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