PubChemLite - Bdbm2829 (C25H25Cl2NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25Cl2NO8/c1-4-36-25(33)28-7-5-13(6-8-28)20(14-9-16(23(29)30)21(34-2)18(26)11-14)15-10-17(24(31)32)22(35-3)19(27)12-15/h9-12H,4-8H2,1-3H3,(H,29,30)(H,31,32)

InChIKey

DSGGLZFSLZNDMA-UHFFFAOYSA-N

Compound name

5-[(3-carboxy-5-chloro-4-methoxyphenyl)-(1-ethoxycarbonylpiperidin-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]+	538.10298	211.9
[M+Na]+	560.08492	217.2
[M-H]-	536.08842	217.3
[M+NH4]+	555.12952	216.0
[M+K]+	576.05886	213.6
[M+H-H2O]+	520.09296	204.5
[M+HCOO]-	582.09390	214.7
[M+CH3COO]-	596.10955	241.8
[M+Na-2H]-	558.07037	204.9
[M]+	537.09515	218.1
[M]-	537.09625	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.10298

211.9

[M+Na]+

560.08492

217.2

[M-H]-

536.08842

217.3

[M+NH4]+

555.12952

216.0

[M+K]+

576.05886

213.6

[M+H-H2O]+

520.09296

204.5

[M+HCOO]-

582.09390

214.7

[M+CH3COO]-

596.10955

241.8

[M+Na-2H]-

558.07037

204.9

[M]+

537.09515

218.1

[M]-

537.09625

218.1

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

Bdbm2829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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