PubChemLite - Chembl317640 (C19H20FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]5C[C@H]4CN5

InChI

InChI=1S/C19H20FN3O3/c1-9-16-13(10-2-3-10)5-14(19(25)26)18(24)23(16)8-15(20)17(9)22-7-11-4-12(22)6-21-11/h5,8,10-12,21H,2-4,6-7H2,1H3,(H,25,26)/t11-,12-/m0/s1

InChIKey

GKULGOMASWJMRS-RYUDHWBXSA-N

Compound name

1-cyclopropyl-8-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-fluoro-9-methyl-4-oxoquinolizine-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]+	358.15614	186.2
[M+Na]+	380.13808	197.2
[M-H]-	356.14158	189.8
[M+NH4]+	375.18268	195.4
[M+K]+	396.11202	188.0
[M+H-H2O]+	340.14612	178.8
[M+HCOO]-	402.14706	197.1
[M+CH3COO]-	416.16271	194.7
[M+Na-2H]-	378.12353	182.2
[M]+	357.14831	187.0
[M]-	357.14941	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.15614

186.2

[M+Na]+

380.13808

197.2

[M-H]-

356.14158

189.8

[M+NH4]+

375.18268

195.4

[M+K]+

396.11202

188.0

[M+H-H2O]+

340.14612

178.8

[M+HCOO]-

402.14706

197.1

[M+CH3COO]-

416.16271

194.7

[M+Na-2H]-

378.12353

182.2

[M]+

357.14831

187.0

[M]-

357.14941

187.0

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

Chembl317640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe