PubChemLite - Bdbm2834 (C23H21Cl2NO8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCC(=C(C2=CC(=C(C(=C2)Cl)O)C(=O)O)C3=CC(=C(C(=C3)Cl)O)C(=O)O)CC1

InChI

InChI=1S/C23H21Cl2NO8/c1-2-34-23(33)26-5-3-11(4-6-26)18(12-7-14(21(29)30)19(27)16(24)9-12)13-8-15(22(31)32)20(28)17(25)10-13/h7-10,27-28H,2-6H2,1H3,(H,29,30)(H,31,32)

InChIKey

HPEREZJCFDWLRB-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-5-chloro-4-hydroxyphenyl)-(1-ethoxycarbonylpiperidin-4-ylidene)methyl]-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]+	510.07170	203.4
[M+Na]+	532.05364	208.7
[M-H]-	508.05714	206.6
[M+NH4]+	527.09824	207.3
[M+K]+	548.02758	204.2
[M+H-H2O]+	492.06168	197.2
[M+HCOO]-	554.06262	204.0
[M+CH3COO]-	568.07827	232.7
[M+Na-2H]-	530.03909	196.5
[M]+	509.06387	205.6
[M]-	509.06497	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.07170

203.4

[M+Na]+

532.05364

208.7

[M-H]-

508.05714

206.6

[M+NH4]+

527.09824

207.3

[M+K]+

548.02758

204.2

[M+H-H2O]+

492.06168

197.2

[M+HCOO]-

554.06262

204.0

[M+CH3COO]-

568.07827

232.7

[M+Na-2H]-

530.03909

196.5

[M]+

509.06387

205.6

[M]-

509.06497

205.6

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

Bdbm2834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe