PubChemLite - Chembl149650 (C25H28Cl2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28Cl2O6/c1-2-3-4-5-6-7-8-9-10-17(15-11-18(24(30)31)22(28)20(26)13-15)16-12-19(25(32)33)23(29)21(27)14-16/h10-14,28-29H,2-9H2,1H3,(H,30,31)(H,32,33)

InChIKey

FNNBFRDPEFXTCG-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)undec-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]+	495.13356	209.7
[M+Na]+	517.11550	215.7
[M-H]-	493.11900	210.7
[M+NH4]+	512.16010	216.3
[M+K]+	533.08944	207.9
[M+H-H2O]+	477.12354	204.4
[M+HCOO]-	539.12448	214.2
[M+CH3COO]-	553.14013	232.5
[M+Na-2H]-	515.10095	202.6
[M]+	494.12573	216.3
[M]-	494.12683	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.13356

209.7

[M+Na]+

517.11550

215.7

[M-H]-

493.11900

210.7

[M+NH4]+

512.16010

216.3

[M+K]+

533.08944

207.9

[M+H-H2O]+

477.12354

204.4

[M+HCOO]-

539.12448

214.2

[M+CH3COO]-

553.14013

232.5

[M+Na-2H]-

515.10095

202.6

[M]+

494.12573

216.3

[M]-

494.12683

216.3

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

Chembl149650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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