PubChemLite - Bdbm2822 (C27H29Cl2NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H29Cl2NO8/c1-6-38-27(33)30-9-7-15(8-10-30)22(16-11-18(25(31)36-4)23(34-2)20(28)13-16)17-12-19(26(32)37-5)24(35-3)21(29)14-17/h11-14H,6-10H2,1-5H3

InChIKey

XEDDZKIGHSMFDG-UHFFFAOYSA-N

Compound name

ethyl 4-[bis(3-chloro-4-methoxy-5-methoxycarbonylphenyl)methylidene]piperidine-1-carboxylate

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]+	566.13428	221.2
[M+Na]+	588.11622	226.7
[M-H]-	564.11972	228.9
[M+NH4]+	583.16082	225.6
[M+K]+	604.09016	224.0
[M+H-H2O]+	548.12426	212.7
[M+HCOO]-	610.12520	226.2
[M+CH3COO]-	624.14085	249.9
[M+Na-2H]-	586.10167	213.9
[M]+	565.12645	231.3
[M]-	565.12755	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.13428

221.2

[M+Na]+

588.11622

226.7

[M-H]-

564.11972

228.9

[M+NH4]+

583.16082

225.6

[M+K]+

604.09016

224.0

[M+H-H2O]+

548.12426

212.7

[M+HCOO]-

610.12520

226.2

[M+CH3COO]-

624.14085

249.9

[M+Na-2H]-

586.10167

213.9

[M]+

565.12645

231.3

[M]-

565.12755

231.3

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

Bdbm2822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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