PubChemLite - Chembl434852 (C27H22BrClN2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1N=C(C=C2C(=O)NC(CC3=CC=CC=C3)C(=O)OC)C4=CC=C(C=C4)Br)Cl

InChI

InChI=1S/C27H22BrClN2O3/c1-16-12-20(29)14-21-22(15-23(30-25(16)21)18-8-10-19(28)11-9-18)26(32)31-24(27(33)34-2)13-17-6-4-3-5-7-17/h3-12,14-15,24H,13H2,1-2H3,(H,31,32)

InChIKey

GPPJAYKTCZLBKF-UHFFFAOYSA-N

Compound name

methyl 2-[[2-(4-bromophenyl)-6-chloro-8-methylquinoline-4-carbonyl]amino]-3-phenylpropanoate

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]+	537.05751	219.1
[M+Na]+	559.03945	227.9
[M-H]-	535.04295	229.7
[M+NH4]+	554.08405	228.1
[M+K]+	575.01339	214.4
[M+H-H2O]+	519.04749	214.9
[M+HCOO]-	581.04843	230.4
[M+CH3COO]-	595.06408	243.1
[M+Na-2H]-	557.02490	219.7
[M]+	536.04968	241.5
[M]-	536.05078	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.05751

219.1

[M+Na]+

559.03945

227.9

[M-H]-

535.04295

229.7

[M+NH4]+

554.08405

228.1

[M+K]+

575.01339

214.4

[M+H-H2O]+

519.04749

214.9

[M+HCOO]-

581.04843

230.4

[M+CH3COO]-

595.06408

243.1

[M+Na-2H]-

557.02490

219.7

[M]+

536.04968

241.5

[M]-

536.05078

241.5

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

Chembl434852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe