PubChemLite - 3-quinolinecarboxylic acid, 7-[(1r,5s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo- (C19H20FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4[C@H](C3)C4N)F)C(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C19H20FN3O4/c1-27-18-15-9(17(24)12(19(25)26)7-23(15)8-2-3-8)4-13(20)16(18)22-5-10-11(6-22)14(10)21/h4,7-8,10-11,14H,2-3,5-6,21H2,1H3,(H,25,26)/t10-,11+,14?

InChIKey

OUTIFRCKIKQUHZ-BVUQATHDSA-N

Compound name

7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-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]+	374.15108	192.0
[M+Na]+	396.13302	201.8
[M-H]-	372.13652	197.9
[M+NH4]+	391.17762	194.2
[M+K]+	412.10696	193.8
[M+H-H2O]+	356.14106	185.7
[M+HCOO]-	418.14200	204.5
[M+CH3COO]-	432.15765	198.8
[M+Na-2H]-	394.11847	188.1
[M]+	373.14325	196.4
[M]-	373.14435	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.15108

192.0

[M+Na]+

396.13302

201.8

[M-H]-

372.13652

197.9

[M+NH4]+

391.17762

194.2

[M+K]+

412.10696

193.8

[M+H-H2O]+

356.14106

185.7

[M+HCOO]-

418.14200

204.5

[M+CH3COO]-

432.15765

198.8

[M+Na-2H]-

394.11847

188.1

[M]+

373.14325

196.4

[M]-

373.14435

196.4

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

3-quinolinecarboxylic acid, 7-[(1r,5s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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