PubChemLite - Bdbm2802 (C25H25Cl2NO8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCN2CCOC2=O)C3=CC(=C(C(=C3)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H25Cl2NO8/c1-32-21-17(23(29)34-3)10-14(12-19(21)26)16(6-5-7-28-8-9-36-25(28)31)15-11-18(24(30)35-4)22(33-2)20(27)13-15/h6,10-13H,5,7-9H2,1-4H3

InChIKey

DDDPYUGDSDADAW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)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]+	538.10298	219.0
[M+Na]+	560.08492	226.4
[M-H]-	536.08842	228.2
[M+NH4]+	555.12952	225.2
[M+K]+	576.05886	223.6
[M+H-H2O]+	520.09296	211.4
[M+HCOO]-	582.09390	226.6
[M+CH3COO]-	596.10955	244.2
[M+Na-2H]-	558.07037	212.2
[M]+	537.09515	231.5
[M]-	537.09625	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.10298

219.0

[M+Na]+

560.08492

226.4

[M-H]-

536.08842

228.2

[M+NH4]+

555.12952

225.2

[M+K]+

576.05886

223.6

[M+H-H2O]+

520.09296

211.4

[M+HCOO]-

582.09390

226.6

[M+CH3COO]-

596.10955

244.2

[M+Na-2H]-

558.07037

212.2

[M]+

537.09515

231.5

[M]-

537.09625

231.5

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

Bdbm2802

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe