PubChemLite - Chembl192790 (C23H21BrN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)O)Br)C

InChI

InChI=1S/C23H21BrN4O4/c1-3-28-20-16(22(29)27(2)18-5-4-9-25-21(18)28)11-14(13-26-20)8-10-32-19-7-6-15(23(30)31)12-17(19)24/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,30,31)

InChIKey

MDBXLJUIYJLGLV-UHFFFAOYSA-N

Compound name

3-bromo-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]benzoic acid

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]+	497.08190	206.4
[M+Na]+	519.06384	216.9
[M-H]-	495.06734	212.4
[M+NH4]+	514.10844	213.6
[M+K]+	535.03778	209.3
[M+H-H2O]+	479.07188	201.8
[M+HCOO]-	541.07282	216.7
[M+CH3COO]-	555.08847	215.1
[M+Na-2H]-	517.04929	209.2
[M]+	496.07407	225.0
[M]-	496.07517	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.08190

206.4

[M+Na]+

519.06384

216.9

[M-H]-

495.06734

212.4

[M+NH4]+

514.10844

213.6

[M+K]+

535.03778

209.3

[M+H-H2O]+

479.07188

201.8

[M+HCOO]-

541.07282

216.7

[M+CH3COO]-

555.08847

215.1

[M+Na-2H]-

517.04929

209.2

[M]+

496.07407

225.0

[M]-

496.07517

225.0

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

Chembl192790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe