PubChemLite - Chembl463817 (C30H27ClN4O5)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(C5=CC=CC=C5)C6=CC=C(C=C6)Cl)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C30H27ClN4O5/c31-21-8-6-20(7-9-21)28(19-4-2-1-3-5-19)33-14-12-32(13-15-33)26-17-25-23(16-27(26)35(39)40)29(36)24(30(37)38)18-34(25)22-10-11-22/h1-9,16-18,22,28H,10-15H2,(H,37,38)

InChIKey

QSSSDSOSSAGUGM-UHFFFAOYSA-N

Compound name

7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic 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]+	559.17428	224.8
[M+Na]+	581.15622	228.1
[M-H]-	557.15972	233.7
[M+NH4]+	576.20082	219.2
[M+K]+	597.13016	216.4
[M+H-H2O]+	541.16426	216.2
[M+HCOO]-	603.16520	231.5
[M+CH3COO]-	617.18085	244.8
[M+Na-2H]-	579.14167	224.6
[M]+	558.16645	223.4
[M]-	558.16755	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.17428

224.8

[M+Na]+

581.15622

228.1

[M-H]-

557.15972

233.7

[M+NH4]+

576.20082

219.2

[M+K]+

597.13016

216.4

[M+H-H2O]+

541.16426

216.2

[M+HCOO]-

603.16520

231.5

[M+CH3COO]-

617.18085

244.8

[M+Na-2H]-

579.14167

224.6

[M]+

558.16645

223.4

[M]-

558.16755

223.4

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

Chembl463817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe