PubChemLite - Bdbm2785 (C27H30Br2O8)

Structural Information

Molecular Formula

SMILES

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

InChIKey

RZBIETXDVPBASJ-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-propan-2-yloxyhex-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	213.4
[M+Na]+	663.01998	218.7
[M-H]-	639.02348	220.9
[M+NH4]+	658.06458	220.7
[M+K]+	678.99392	205.8
[M+H-H2O]+	623.02802	217.4
[M+HCOO]-	685.02896	223.1
[M+CH3COO]-	699.04461	253.4
[M+Na-2H]-	661.00543	208.3
[M]+	640.03021	254.3
[M]-	640.03131	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.03804

213.4

[M+Na]+

663.01998

218.7

[M-H]-

639.02348

220.9

[M+NH4]+

658.06458

220.7

[M+K]+

678.99392

205.8

[M+H-H2O]+

623.02802

217.4

[M+HCOO]-

685.02896

223.1

[M+CH3COO]-

699.04461

253.4

[M+Na-2H]-

661.00543

208.3

[M]+

640.03021

254.3

[M]-

640.03131

254.3

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

Bdbm2785

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe