PubChemLite - Chembl324647 (C30H34Br2O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Br)C(=C(CCCC(=O)OC)CCCC(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C30H34Br2O10/c1-37-24(33)11-7-9-17(10-8-12-25(34)38-2)26(18-13-20(29(35)41-5)27(39-3)22(31)15-18)19-14-21(30(36)42-6)28(40-4)23(32)16-19/h13-16H,7-12H2,1-6H3

InChIKey

MZVMWWAHHNHXJP-UHFFFAOYSA-N

Compound name

dimethyl 5-[bis(3-bromo-4-methoxy-5-methoxycarbonylphenyl)methylidene]nonanedioate

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]+	713.05918	225.0
[M+Na]+	735.04112	228.4
[M-H]-	711.04462	231.7
[M+NH4]+	730.08572	288.6
[M+K]+	751.01506	216.6
[M+H-H2O]+	695.04916	228.0
[M+HCOO]-	757.05010	285.8
[M+CH3COO]-	771.06575	262.4
[M+Na-2H]-	733.02657	218.3
[M]+	712.05135	267.1
[M]-	712.05245	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

713.05918

225.0

[M+Na]+

735.04112

228.4

[M-H]-

711.04462

231.7

[M+NH4]+

730.08572

288.6

[M+K]+

751.01506

216.6

[M+H-H2O]+

695.04916

228.0

[M+HCOO]-

757.05010

285.8

[M+CH3COO]-

771.06575

262.4

[M+Na-2H]-

733.02657

218.3

[M]+

712.05135

267.1

[M]-

712.05245

267.1

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

Chembl324647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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