PubChemLite - Schembl6697470 (C27H32ClN5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)N2C=C(C(=O)C3=C2C=CC(=C3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H32ClN5O3/c1-30-8-10-32(11-9-30)33-19-24(27(35)29-17-20-2-5-22(28)6-3-20)26(34)23-16-21(4-7-25(23)33)18-31-12-14-36-15-13-31/h2-7,16,19H,8-15,17-18H2,1H3,(H,29,35)

InChIKey

JVXIPKORXTUIKQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(4-methylpiperazin-1-yl)-6-(morpholin-4-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]+	510.22664	226.8
[M+Na]+	532.20858	230.3
[M-H]-	508.21208	233.1
[M+NH4]+	527.25318	226.5
[M+K]+	548.18252	223.3
[M+H-H2O]+	492.21662	211.3
[M+HCOO]-	554.21756	229.6
[M+CH3COO]-	568.23321	230.4
[M+Na-2H]-	530.19403	224.6
[M]+	509.21881	223.5
[M]-	509.21991	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.22664

226.8

[M+Na]+

532.20858

230.3

[M-H]-

508.21208

233.1

[M+NH4]+

527.25318

226.5

[M+K]+

548.18252

223.3

[M+H-H2O]+

492.21662

211.3

[M+HCOO]-

554.21756

229.6

[M+CH3COO]-

568.23321

230.4

[M+Na-2H]-

530.19403

224.6

[M]+

509.21881

223.5

[M]-

509.21991

223.5

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

Schembl6697470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe