PubChemLite - 7-[4-[2-(11-cyclopropyl-4-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-5-yl)-2-oxo-ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid (C33H32FN7O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)N4C5=C(C=CN=C5N(C6=C(C4=O)C=CC=N6)C7CC7)C)F)C(=O)O

InChI

InChI=1S/C33H32FN7O5/c1-3-38-17-23(33(45)46)29(43)22-15-24(34)26(16-25(22)38)39-13-11-37(12-14-39)18-27(42)41-28-19(2)8-10-36-31(28)40(20-6-7-20)30-21(32(41)44)5-4-9-35-30/h4-5,8-10,15-17,20H,3,6-7,11-14,18H2,1-2H3,(H,45,46)

InChIKey

AKQRJEUIEQIBMY-UHFFFAOYSA-N

Compound name

7-[4-[2-(2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	626.25218	270.1
[M+Na]+	648.23412	278.4
[M-H]-	624.23762	274.0
[M+NH4]+	643.27872	260.7
[M+K]+	664.20806	271.8
[M+H-H2O]+	608.24216	253.9
[M+HCOO]-	670.24310	270.3
[M+CH3COO]-	684.25875	269.9
[M+Na-2H]-	646.21957	263.3
[M]+	625.24435	268.2
[M]-	625.24545	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.25218

270.1

[M+Na]+

648.23412

278.4

[M-H]-

624.23762

274.0

[M+NH4]+

643.27872

260.7

[M+K]+

664.20806

271.8

[M+H-H2O]+

608.24216

253.9

[M+HCOO]-

670.24310

270.3

[M+CH3COO]-

684.25875

269.9

[M+Na-2H]-

646.21957

263.3

[M]+

625.24435

268.2

[M]-

625.24545

268.2

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

7-[4-[2-(11-cyclopropyl-4-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-5-yl)-2-oxo-ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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