PubChemLite - Bdbm2791 (C26H30Cl2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCC(OC)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C26H30Cl2O8/c1-31-22(32-2)10-8-7-9-17(15-11-18(25(29)35-5)23(33-3)20(27)13-15)16-12-19(26(30)36-6)24(34-4)21(28)14-16/h9,11-14,22H,7-8,10H2,1-6H3

InChIKey

WLDUZTBFHDUFGF-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6,6-dimethoxyhex-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]+	541.13908	216.7
[M+Na]+	563.12102	223.5
[M-H]-	539.12452	223.2
[M+NH4]+	558.16562	224.1
[M+K]+	579.09496	220.8
[M+H-H2O]+	523.12906	209.8
[M+HCOO]-	585.13000	226.3
[M+CH3COO]-	599.14565	247.3
[M+Na-2H]-	561.10647	210.5
[M]+	540.13125	233.1
[M]-	540.13235	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.13908

216.7

[M+Na]+

563.12102

223.5

[M-H]-

539.12452

223.2

[M+NH4]+

558.16562

224.1

[M+K]+

579.09496

220.8

[M+H-H2O]+

523.12906

209.8

[M+HCOO]-

585.13000

226.3

[M+CH3COO]-

599.14565

247.3

[M+Na-2H]-

561.10647

210.5

[M]+

540.13125

233.1

[M]-

540.13235

233.1

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

Bdbm2791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe