PubChemLite - Chembl4866675 (C22H20BrN3O7)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-])CC4=CC(=CC=C4)Br

InChI

InChI=1S/C22H20BrN3O7/c23-14-3-1-2-12(8-14)11-25-6-4-15(5-7-25)24-21(29)16-9-13-10-17(26(31)32)18(27)19(28)20(13)33-22(16)30/h1-3,8-10,15,27-28H,4-7,11H2,(H,24,29)

InChIKey

VCUBRKDDUIILMM-UHFFFAOYSA-N

Compound name

N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-7,8-dihydroxy-6-nitro-2-oxochromene-3-carboxamide

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]+	518.05574	210.7
[M+Na]+	540.03768	215.6
[M-H]-	516.04118	219.4
[M+NH4]+	535.08228	215.7
[M+K]+	556.01162	201.6
[M+H-H2O]+	500.04572	209.5
[M+HCOO]-	562.04666	222.7
[M+CH3COO]-	576.06231	231.0
[M+Na-2H]-	538.02313	214.4
[M]+	517.04791	226.2
[M]-	517.04901	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.05574

210.7

[M+Na]+

540.03768

215.6

[M-H]-

516.04118

219.4

[M+NH4]+

535.08228

215.7

[M+K]+

556.01162

201.6

[M+H-H2O]+

500.04572

209.5

[M+HCOO]-

562.04666

222.7

[M+CH3COO]-

576.06231

231.0

[M+Na-2H]-

538.02313

214.4

[M]+

517.04791

226.2

[M]-

517.04901

226.2

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

Chembl4866675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe