PubChemLite - Bdbm2782 (C27H30Br2O8)

Structural Information

Molecular Formula

SMILES

CCCOC(=O)CCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC

InChI

InChI=1S/C27H30Br2O8/c1-6-11-37-23(30)10-8-7-9-18(16-12-19(26(31)35-4)24(33-2)21(28)14-16)17-13-20(27(32)36-5)25(34-3)22(29)15-17/h9,12-15H,6-8,10-11H2,1-5H3

InChIKey

PARRWQGFDQJPIJ-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propoxyhex-1-enyl]-2-methoxybenzoate

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]+	641.03804	213.5
[M+Na]+	663.01998	219.1
[M-H]-	639.02348	221.0
[M+NH4]+	658.06458	220.9
[M+K]+	678.99392	205.7
[M+H-H2O]+	623.02802	217.3
[M+HCOO]-	685.02896	224.0
[M+CH3COO]-	699.04461	252.7
[M+Na-2H]-	661.00543	209.2
[M]+	640.03021	254.9
[M]-	640.03131	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.03804

213.5

[M+Na]+

663.01998

219.1

[M-H]-

639.02348

221.0

[M+NH4]+

658.06458

220.9

[M+K]+

678.99392

205.7

[M+H-H2O]+

623.02802

217.3

[M+HCOO]-

685.02896

224.0

[M+CH3COO]-

699.04461

252.7

[M+Na-2H]-

661.00543

209.2

[M]+

640.03021

254.9

[M]-

640.03131

254.9

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

Bdbm2782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe