PubChemLite - Bdbm2786 (C26H29Cl2NO7)

Structural Information

Molecular Formula

SMILES

CN(C)C(=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/C26H29Cl2NO7/c1-29(2)22(30)10-8-7-9-17(15-11-18(25(31)35-5)23(33-3)20(27)13-15)16-12-19(26(32)36-6)24(34-4)21(28)14-16/h9,11-14H,7-8,10H2,1-6H3

InChIKey

DCPABQTVNSXMLY-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-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]+	538.13938	218.5
[M+Na]+	560.12132	225.2
[M-H]-	536.12482	226.3
[M+NH4]+	555.16592	226.4
[M+K]+	576.09526	222.4
[M+H-H2O]+	520.12936	211.6
[M+HCOO]-	582.13030	229.6
[M+CH3COO]-	596.14595	252.2
[M+Na-2H]-	558.10677	211.8
[M]+	537.13155	233.4
[M]-	537.13265	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.13938

218.5

[M+Na]+

560.12132

225.2

[M-H]-

536.12482

226.3

[M+NH4]+

555.16592

226.4

[M+K]+

576.09526

222.4

[M+H-H2O]+

520.12936

211.6

[M+HCOO]-

582.13030

229.6

[M+CH3COO]-

596.14595

252.2

[M+Na-2H]-

558.10677

211.8

[M]+

537.13155

233.4

[M]-

537.13265

233.4

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

Bdbm2786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe