PubChemLite - Bdbm2830 (C24H23Cl2NO8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=C2CCN(CC2)C(=O)OC)C3=CC(=C(C(=C3)Cl)OC)C(=O)O)C(=O)O

InChI

InChI=1S/C24H23Cl2NO8/c1-33-20-15(22(28)29)8-13(10-17(20)25)19(12-4-6-27(7-5-12)24(32)35-3)14-9-16(23(30)31)21(34-2)18(26)11-14/h8-11H,4-7H2,1-3H3,(H,28,29)(H,30,31)

InChIKey

WZPIUOKOHKTVPI-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-5-chloro-4-methoxyphenyl)-(1-methoxycarbonylpiperidin-4-ylidene)methyl]-3-chloro-2-methoxybenzoic 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]+	524.08738	207.6
[M+Na]+	546.06932	213.3
[M-H]-	522.07282	213.2
[M+NH4]+	541.11392	212.2
[M+K]+	562.04326	209.9
[M+H-H2O]+	506.07736	200.4
[M+HCOO]-	568.07830	210.7
[M+CH3COO]-	582.09395	239.1
[M+Na-2H]-	544.05477	201.0
[M]+	523.07955	213.5
[M]-	523.08065	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.08738

207.6

[M+Na]+

546.06932

213.3

[M-H]-

522.07282

213.2

[M+NH4]+

541.11392

212.2

[M+K]+

562.04326

209.9

[M+H-H2O]+

506.07736

200.4

[M+HCOO]-

568.07830

210.7

[M+CH3COO]-

582.09395

239.1

[M+Na-2H]-

544.05477

201.0

[M]+

523.07955

213.5

[M]-

523.08065

213.5

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

Bdbm2830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe