PubChemLite - Chembl209477 (C22H21ClN2O4)

Structural Information

Molecular Formula

SMILES

CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C22H21ClN2O4/c1-2-3-10-21-12-22(21,20(29)25-17-9-6-14(23)11-16(17)21)19(28)24-15-7-4-13(5-8-15)18(26)27/h4-9,11H,2-3,10,12H2,1H3,(H,24,28)(H,25,29)(H,26,27)

InChIKey

WTKWKSURDRXGQX-UHFFFAOYSA-N

Compound name

4-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]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]+	413.12628	192.8
[M+Na]+	435.10822	202.0
[M-H]-	411.11172	197.3
[M+NH4]+	430.15282	202.4
[M+K]+	451.08216	195.4
[M+H-H2O]+	395.11626	187.2
[M+HCOO]-	457.11720	202.5
[M+CH3COO]-	471.13285	223.6
[M+Na-2H]-	433.09367	196.6
[M]+	412.11845	197.9
[M]-	412.11955	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.12628

192.8

[M+Na]+

435.10822

202.0

[M-H]-

411.11172

197.3

[M+NH4]+

430.15282

202.4

[M+K]+

451.08216

195.4

[M+H-H2O]+

395.11626

187.2

[M+HCOO]-

457.11720

202.5

[M+CH3COO]-

471.13285

223.6

[M+Na-2H]-

433.09367

196.6

[M]+

412.11845

197.9

[M]-

412.11955

197.9

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

Chembl209477

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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