PubChemLite - Schembl8123808 (C24H26FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3CC4C5CCC(C4C3)(C=C5)N)F)C(=O)C(=CN2C6CC6)C(=O)O

InChI

InChI=1S/C24H26FN3O4/c1-32-22-19-14(21(29)16(23(30)31)10-28(19)13-2-3-13)8-18(25)20(22)27-9-15-12-4-6-24(26,7-5-12)17(15)11-27/h4,6,8,10,12-13,15,17H,2-3,5,7,9,11,26H2,1H3,(H,30,31)

InChIKey

ZSJPUIAYJWTPJC-UHFFFAOYSA-N

Compound name

7-(1-amino-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-1-cyclopropyl-6-fluoro-8-methoxy-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]+	440.19801	198.1
[M+Na]+	462.17995	205.3
[M-H]-	438.18345	199.1
[M+NH4]+	457.22455	207.8
[M+K]+	478.15389	198.0
[M+H-H2O]+	422.18799	188.9
[M+HCOO]-	484.18893	201.3
[M+CH3COO]-	498.20458	203.7
[M+Na-2H]-	460.16540	199.6
[M]+	439.19018	201.5
[M]-	439.19128	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.19801

198.1

[M+Na]+

462.17995

205.3

[M-H]-

438.18345

199.1

[M+NH4]+

457.22455

207.8

[M+K]+

478.15389

198.0

[M+H-H2O]+

422.18799

188.9

[M+HCOO]-

484.18893

201.3

[M+CH3COO]-

498.20458

203.7

[M+Na-2H]-

460.16540

199.6

[M]+

439.19018

201.5

[M]-

439.19128

201.5

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

Schembl8123808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe