PubChemLite - Bdbm2772 (C29H28Br2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Br)C(=CCCCC2=CC=CC=C2)C3=CC(=C(C(=C3)Br)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C29H28Br2O6/c1-34-26-22(28(32)36-3)14-19(16-24(26)30)21(13-9-8-12-18-10-6-5-7-11-18)20-15-23(29(33)37-4)27(35-2)25(31)17-20/h5-7,10-11,13-17H,8-9,12H2,1-4H3

InChIKey

FHJLGEUFCKSWOP-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-5-phenylpent-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]+	631.03255	218.5
[M+Na]+	653.01449	224.1
[M-H]-	629.01799	228.4
[M+NH4]+	648.05909	225.9
[M+K]+	668.98843	210.4
[M+H-H2O]+	613.02253	222.4
[M+HCOO]-	675.02347	229.6
[M+CH3COO]-	689.03912	251.3
[M+Na-2H]-	650.99994	215.2
[M]+	630.02472	257.4
[M]-	630.02582	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.03255

218.5

[M+Na]+

653.01449

224.1

[M-H]-

629.01799

228.4

[M+NH4]+

648.05909

225.9

[M+K]+

668.98843

210.4

[M+H-H2O]+

613.02253

222.4

[M+HCOO]-

675.02347

229.6

[M+CH3COO]-

689.03912

251.3

[M+Na-2H]-

650.99994

215.2

[M]+

630.02472

257.4

[M]-

630.02582

257.4

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

Bdbm2772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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