PubChemLite - Bdbm2793 (C24H25Cl2NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25Cl2NO8/c1-31-20-16(22(28)33-3)9-13(11-18(20)25)15(7-6-8-27-24(30)35-5)14-10-17(23(29)34-4)21(32-2)19(26)12-14/h7,9-12H,6,8H2,1-5H3,(H,27,30)

InChIKey

LYFBTACJCKWRJD-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)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]+	526.10298	213.0
[M+Na]+	548.08492	220.1
[M-H]-	524.08842	219.8
[M+NH4]+	543.12952	220.7
[M+K]+	564.05886	217.3
[M+H-H2O]+	508.09296	206.3
[M+HCOO]-	570.09390	224.4
[M+CH3COO]-	584.10955	245.2
[M+Na-2H]-	546.07037	208.1
[M]+	525.09515	227.2
[M]-	525.09625	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.10298

213.0

[M+Na]+

548.08492

220.1

[M-H]-

524.08842

219.8

[M+NH4]+

543.12952

220.7

[M+K]+

564.05886

217.3

[M+H-H2O]+

508.09296

206.3

[M+HCOO]-

570.09390

224.4

[M+CH3COO]-

584.10955

245.2

[M+Na-2H]-

546.07037

208.1

[M]+

525.09515

227.2

[M]-

525.09625

227.2

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

Bdbm2793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe