PubChemLite - Bdbm2796 (C25H27Cl2NO8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C25H27Cl2NO8/c1-6-36-25(31)28-9-7-8-16(14-10-17(23(29)34-4)21(32-2)19(26)12-14)15-11-18(24(30)35-5)22(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3,(H,28,31)

InChIKey

LLPDAJIILPDBOG-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(ethoxycarbonylamino)but-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]+	540.11868	217.5
[M+Na]+	562.10062	224.1
[M-H]-	538.10412	224.1
[M+NH4]+	557.14522	224.6
[M+K]+	578.07456	221.2
[M+H-H2O]+	522.10866	210.6
[M+HCOO]-	584.10960	228.6
[M+CH3COO]-	598.12525	248.0
[M+Na-2H]-	560.08607	212.1
[M]+	539.11085	232.0
[M]-	539.11195	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.11868

217.5

[M+Na]+

562.10062

224.1

[M-H]-

538.10412

224.1

[M+NH4]+

557.14522

224.6

[M+K]+

578.07456

221.2

[M+H-H2O]+

522.10866

210.6

[M+HCOO]-

584.10960

228.6

[M+CH3COO]-

598.12525

248.0

[M+Na-2H]-

560.08607

212.1

[M]+

539.11085

232.0

[M]-

539.11195

232.0

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

Bdbm2796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe