PubChemLite - Bdbm2823 (C26H27Cl2NO8)

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)OC)C(=O)OC

InChI

InChI=1S/C26H27Cl2NO8/c1-33-22-17(24(30)35-3)10-15(12-19(22)27)21(14-6-8-29(9-7-14)26(32)37-5)16-11-18(25(31)36-4)23(34-2)20(28)13-16/h10-13H,6-9H2,1-5H3

InChIKey

FPRNQRFWFGXEDY-UHFFFAOYSA-N

Compound name

methyl 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]+	552.11868	216.8
[M+Na]+	574.10062	222.8
[M-H]-	550.10412	224.7
[M+NH4]+	569.14522	221.8
[M+K]+	590.07456	220.2
[M+H-H2O]+	534.10866	208.5
[M+HCOO]-	596.10960	222.2
[M+CH3COO]-	610.12525	247.2
[M+Na-2H]-	572.08607	210.0
[M]+	551.11085	226.6
[M]-	551.11195	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.11868

216.8

[M+Na]+

574.10062

222.8

[M-H]-

550.10412

224.7

[M+NH4]+

569.14522

221.8

[M+K]+

590.07456

220.2

[M+H-H2O]+

534.10866

208.5

[M+HCOO]-

596.10960

222.2

[M+CH3COO]-

610.12525

247.2

[M+Na-2H]-

572.08607

210.0

[M]+

551.11085

226.6

[M]-

551.11195

226.6

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

Bdbm2823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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