PubChemLite - Schembl6667425 (C28H32ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl)C(C)C

InChI

InChI=1S/C28H32ClN3O3/c1-19(2)32(20(3)4)14-13-31-18-25(28(35)30-17-22-7-10-23(29)11-8-22)27(34)24-16-21(6-5-15-33)9-12-26(24)31/h7-12,16,18-20,33H,13-15,17H2,1-4H3,(H,30,35)

InChIKey

CMVMIFVSZMOQSW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-6-(3-hydroxyprop-1-ynyl)-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]+	494.22051	225.3
[M+Na]+	516.20245	232.6
[M-H]-	492.20595	227.6
[M+NH4]+	511.24705	231.1
[M+K]+	532.17639	223.8
[M+H-H2O]+	476.21049	210.1
[M+HCOO]-	538.21143	232.5
[M+CH3COO]-	552.22708	249.0
[M+Na-2H]-	514.18790	220.3
[M]+	493.21268	224.3
[M]-	493.21378	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.22051

225.3

[M+Na]+

516.20245

232.6

[M-H]-

492.20595

227.6

[M+NH4]+

511.24705

231.1

[M+K]+

532.17639

223.8

[M+H-H2O]+

476.21049

210.1

[M+HCOO]-

538.21143

232.5

[M+CH3COO]-

552.22708

249.0

[M+Na-2H]-

514.18790

220.3

[M]+

493.21268

224.3

[M]-

493.21378

224.3

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

Schembl6667425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe