PubChemLite - Chembl465535 (C26H24N4O8)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C(=O)C5COC6=CC=CC=C6O5)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C26H24N4O8/c31-24-16-11-20(30(35)36)19(12-18(16)29(15-5-6-15)13-17(24)26(33)34)27-7-9-28(10-8-27)25(32)23-14-37-21-3-1-2-4-22(21)38-23/h1-4,11-13,15,23H,5-10,14H2,(H,33,34)

InChIKey

DQMNVMAKKRKUAW-UHFFFAOYSA-N

Compound name

1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-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]+	521.16668	218.8
[M+Na]+	543.14862	222.2
[M-H]-	519.15212	227.6
[M+NH4]+	538.19322	212.4
[M+K]+	559.12256	215.0
[M+H-H2O]+	503.15666	210.4
[M+HCOO]-	565.15760	225.0
[M+CH3COO]-	579.17325	240.1
[M+Na-2H]-	541.13407	220.8
[M]+	520.15885	217.2
[M]-	520.15995	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.16668

218.8

[M+Na]+

543.14862

222.2

[M-H]-

519.15212

227.6

[M+NH4]+

538.19322

212.4

[M+K]+

559.12256

215.0

[M+H-H2O]+

503.15666

210.4

[M+HCOO]-

565.15760

225.0

[M+CH3COO]-

579.17325

240.1

[M+Na-2H]-

541.13407

220.8

[M]+

520.15885

217.2

[M]-

520.15995

217.2

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

Chembl465535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe