PubChemLite - 87444-01-7 (C24H21BrClN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2C(C(=O)N2NC(=O)C3=CC=CC=C3O)(CNC4=CC=C(C=C4)Br)Cl)O

InChI

InChI=1S/C24H21BrClN3O5/c1-34-20-11-6-14(12-19(20)31)21-24(26,13-27-16-9-7-15(25)8-10-16)23(33)29(21)28-22(32)17-4-2-3-5-18(17)30/h2-12,21,27,30-31H,13H2,1H3,(H,28,32)

InChIKey

FSSASFIRTVQVTG-UHFFFAOYSA-N

Compound name

N-[3-[(4-bromoanilino)methyl]-3-chloro-2-(3-hydroxy-4-methoxyphenyl)-4-oxoazetidin-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]+	546.04262	207.5
[M+Na]+	568.02456	215.0
[M-H]-	544.02806	217.6
[M+NH4]+	563.06916	209.9
[M+K]+	583.99850	205.4
[M+H-H2O]+	528.03260	198.1
[M+HCOO]-	590.03354	218.8
[M+CH3COO]-	604.04919	243.2
[M+Na-2H]-	566.01001	208.7
[M]+	545.03479	235.6
[M]-	545.03589	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.04262

207.5

[M+Na]+

568.02456

215.0

[M-H]-

544.02806

217.6

[M+NH4]+

563.06916

209.9

[M+K]+

583.99850

205.4

[M+H-H2O]+

528.03260

198.1

[M+HCOO]-

590.03354

218.8

[M+CH3COO]-

604.04919

243.2

[M+Na-2H]-

566.01001

208.7

[M]+

545.03479

235.6

[M]-

545.03589

235.6

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

87444-01-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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