PubChemLite - Chembl4877781 (C23H22BrN3O6)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3CCN(CC3)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C23H22BrN3O6/c1-13-20(28)19(27(31)32)11-15-10-18(23(30)33-21(13)15)22(29)25-17-5-7-26(8-6-17)12-14-3-2-4-16(24)9-14/h2-4,9-11,17,28H,5-8,12H2,1H3,(H,25,29)

InChIKey

NWHIHWXABDJYKV-UHFFFAOYSA-N

Compound name

N-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-7-hydroxy-8-methyl-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]+	516.07648	214.1
[M+Na]+	538.05842	219.5
[M-H]-	514.06192	223.9
[M+NH4]+	533.10302	220.0
[M+K]+	554.03236	205.1
[M+H-H2O]+	498.06646	212.8
[M+HCOO]-	560.06740	227.1
[M+CH3COO]-	574.08305	233.5
[M+Na-2H]-	536.04387	217.1
[M]+	515.06865	230.2
[M]-	515.06975	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.07648

214.1

[M+Na]+

538.05842

219.5

[M-H]-

514.06192

223.9

[M+NH4]+

533.10302

220.0

[M+K]+

554.03236

205.1

[M+H-H2O]+

498.06646

212.8

[M+HCOO]-

560.06740

227.1

[M+CH3COO]-

574.08305

233.5

[M+Na-2H]-

536.04387

217.1

[M]+

515.06865

230.2

[M]-

515.06975

230.2

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

Chembl4877781

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe