PubChemLite - Bdbm2783 (C27H30Cl2O8)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)CCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C27H30Cl2O8/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

IUPBRMRMHADISW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-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]+	553.13908	218.3
[M+Na]+	575.12102	224.8
[M-H]-	551.12452	224.7
[M+NH4]+	570.16562	225.2
[M+K]+	591.09496	221.9
[M+H-H2O]+	535.12906	211.7
[M+HCOO]-	597.13000	226.9
[M+CH3COO]-	611.14565	249.7
[M+Na-2H]-	573.10647	210.8
[M]+	552.13125	233.8
[M]-	552.13235	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.13908

218.3

[M+Na]+

575.12102

224.8

[M-H]-

551.12452

224.7

[M+NH4]+

570.16562

225.2

[M+K]+

591.09496

221.9

[M+H-H2O]+

535.12906

211.7

[M+HCOO]-

597.13000

226.9

[M+CH3COO]-

611.14565

249.7

[M+Na-2H]-

573.10647

210.8

[M]+

552.13125

233.8

[M]-

552.13235

233.8

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

Bdbm2783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe