PubChemLite - Bdbm2771 (C29H28Cl2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCC2=CC=CC=C2)C3=CC(=C(C(=C3)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C29H28Cl2O6/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

WRELZVCXMISESA-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-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]+	543.13358	224.7
[M+Na]+	565.11552	231.9
[M-H]-	541.11902	233.7
[M+NH4]+	560.16012	231.4
[M+K]+	581.08946	226.3
[M+H-H2O]+	525.12356	215.7
[M+HCOO]-	587.12450	234.6
[M+CH3COO]-	601.14015	247.0
[M+Na-2H]-	563.10097	219.3
[M]+	542.12575	237.1
[M]-	542.12685	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.13358

224.7

[M+Na]+

565.11552

231.9

[M-H]-

541.11902

233.7

[M+NH4]+

560.16012

231.4

[M+K]+

581.08946

226.3

[M+H-H2O]+

525.12356

215.7

[M+HCOO]-

587.12450

234.6

[M+CH3COO]-

601.14015

247.0

[M+Na-2H]-

563.10097

219.3

[M]+

542.12575

237.1

[M]-

542.12685

237.1

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

Bdbm2771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe