PubChemLite - Bdbm2777 (C26H28Cl2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=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/C26H28Cl2O8/c1-6-36-22(29)10-8-7-9-17(15-11-18(25(30)34-4)23(32-2)20(27)13-15)16-12-19(26(31)35-5)24(33-3)21(28)14-16/h9,11-14H,6-8,10H2,1-5H3

InChIKey

LGVOXUUNQUMZBN-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-ethoxy-6-oxohex-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]+	539.12343	215.7
[M+Na]+	561.10537	222.9
[M-H]-	537.10887	222.2
[M+NH4]+	556.14997	223.2
[M+K]+	577.07931	219.5
[M+H-H2O]+	521.11341	208.9
[M+HCOO]-	583.11435	225.5
[M+CH3COO]-	597.13000	246.1
[M+Na-2H]-	559.09082	209.5
[M]+	538.11560	231.3
[M]-	538.11670	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.12343

215.7

[M+Na]+

561.10537

222.9

[M-H]-

537.10887

222.2

[M+NH4]+

556.14997

223.2

[M+K]+

577.07931

219.5

[M+H-H2O]+

521.11341

208.9

[M+HCOO]-

583.11435

225.5

[M+CH3COO]-

597.13000

246.1

[M+Na-2H]-

559.09082

209.5

[M]+

538.11560

231.3

[M]-

538.11670

231.3

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

Bdbm2777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe