PubChemLite - Bdbm2779 (C26H28Br2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=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/C26H28Br2O8/c1-6-36-22(29)10-8-7-9-17(15-11-18(25(30)34-4)23(32-2)20(27)13-15)16-12-19(26(31)35-5)24(33-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3

InChIKey

JPJAAFZPKLIBBL-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-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]+	627.02238	209.5
[M+Na]+	649.00432	215.4
[M-H]-	625.00782	217.2
[M+NH4]+	644.04892	217.4
[M+K]+	664.97826	202.2
[M+H-H2O]+	609.01236	213.5
[M+HCOO]-	671.01330	220.3
[M+CH3COO]-	685.02895	250.6
[M+Na-2H]-	646.98977	205.7
[M]+	626.01455	250.7
[M]-	626.01565	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.02238

209.5

[M+Na]+

649.00432

215.4

[M-H]-

625.00782

217.2

[M+NH4]+

644.04892

217.4

[M+K]+

664.97826

202.2

[M+H-H2O]+

609.01236

213.5

[M+HCOO]-

671.01330

220.3

[M+CH3COO]-

685.02895

250.6

[M+Na-2H]-

646.98977

205.7

[M]+

626.01455

250.7

[M]-

626.01565

250.7

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

Bdbm2779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe