PubChemLite - Schembl8130722 (C23H23F2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CC5C6CCC(C5C4)(C=C6)N)F)C(=O)O

InChI

InChI=1S/C23H23F2N3O3/c24-17-7-13-19(28(12-1-2-12)9-15(21(13)29)22(30)31)18(25)20(17)27-8-14-11-3-5-23(26,6-4-11)16(14)10-27/h3,5,7,9,11-12,14,16H,1-2,4,6,8,10,26H2,(H,30,31)

InChIKey

JIBNGSISYJDZOR-UHFFFAOYSA-N

Compound name

7-(1-amino-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-1-cyclopropyl-6,8-difluoro-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]+	428.17803	193.5
[M+Na]+	450.15997	201.6
[M-H]-	426.16347	193.5
[M+NH4]+	445.20457	203.8
[M+K]+	466.13391	193.2
[M+H-H2O]+	410.16801	183.4
[M+HCOO]-	472.16895	196.1
[M+CH3COO]-	486.18460	199.2
[M+Na-2H]-	448.14542	194.6
[M]+	427.17020	194.4
[M]-	427.17130	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.17803

193.5

[M+Na]+

450.15997

201.6

[M-H]-

426.16347

193.5

[M+NH4]+

445.20457

203.8

[M+K]+

466.13391

193.2

[M+H-H2O]+

410.16801

183.4

[M+HCOO]-

472.16895

196.1

[M+CH3COO]-

486.18460

199.2

[M+Na-2H]-

448.14542

194.6

[M]+

427.17020

194.4

[M]-

427.17130

194.4

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

Schembl8130722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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