PubChemLite - 87444-04-0 (C29H23BrClN3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C3C(C(=O)N3NC(=O)C4=CC=CC=C4O)(CNC5=CC=C(C=C5)Br)Cl

InChI

InChI=1S/C29H23BrClN3O4/c30-20-12-14-21(15-13-20)32-18-29(31)26(19-10-16-23(17-11-19)38-22-6-2-1-3-7-22)34(28(29)37)33-27(36)24-8-4-5-9-25(24)35/h1-17,26,32,35H,18H2,(H,33,36)

InChIKey

WMMKBGXWAANGDG-UHFFFAOYSA-N

Compound name

N-[3-[(4-bromoanilino)methyl]-3-chloro-2-oxo-4-(4-phenoxyphenyl)azetidin-1-yl]-2-hydroxybenzamide

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]+	592.06328	221.1
[M+Na]+	614.04522	227.6
[M-H]-	590.04872	234.1
[M+NH4]+	609.08982	221.6
[M+K]+	630.01916	217.8
[M+H-H2O]+	574.05326	210.0
[M+HCOO]-	636.05420	233.0
[M+CH3COO]-	650.06985	228.6
[M+Na-2H]-	612.03067	222.8
[M]+	591.05545	248.1
[M]-	591.05655	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.06328

221.1

[M+Na]+

614.04522

227.6

[M-H]-

590.04872

234.1

[M+NH4]+

609.08982

221.6

[M+K]+

630.01916

217.8

[M+H-H2O]+

574.05326

210.0

[M+HCOO]-

636.05420

233.0

[M+CH3COO]-

650.06985

228.6

[M+Na-2H]-

612.03067

222.8

[M]+

591.05545

248.1

[M]-

591.05655

248.1

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

87444-04-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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