PubChemLite - Schembl6703094 (C24H24ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CC4CC3CO4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H24ClN3O3/c1-27-13-21(24(30)26-10-15-2-5-17(25)6-3-15)23(29)20-8-16(4-7-22(20)27)11-28-12-19-9-18(28)14-31-19/h2-8,13,18-19H,9-12,14H2,1H3,(H,26,30)

InChIKey

DRBCLKIGABAKGA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)-4-oxoquinoline-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]+	438.15788	206.2
[M+Na]+	460.13982	214.4
[M-H]-	436.14332	214.6
[M+NH4]+	455.18442	218.3
[M+K]+	476.11376	208.2
[M+H-H2O]+	420.14786	197.5
[M+HCOO]-	482.14880	217.4
[M+CH3COO]-	496.16445	215.0
[M+Na-2H]-	458.12527	204.1
[M]+	437.15005	210.6
[M]-	437.15115	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15788

206.2

[M+Na]+

460.13982

214.4

[M-H]-

436.14332

214.6

[M+NH4]+

455.18442

218.3

[M+K]+

476.11376

208.2

[M+H-H2O]+

420.14786

197.5

[M+HCOO]-

482.14880

217.4

[M+CH3COO]-

496.16445

215.0

[M+Na-2H]-

458.12527

204.1

[M]+

437.15005

210.6

[M]-

437.15115

210.6

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

Schembl6703094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe