PubChemLite - Chembl150586 (C22H21FN4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]1N)C2=C(C(=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)C5=CC=CC=C5)F

InChI

InChI=1S/C22H21FN4O3/c23-18-16(12-4-2-1-3-5-12)17-19(28)15(22(29)30)11-27(14-6-7-14)20(17)25-21(18)26-9-8-13(24)10-26/h1-5,11,13-14H,6-10,24H2,(H,29,30)/t13-/m0/s1

InChIKey

JZIBXFNQTQFMOQ-ZDUSSCGKSA-N

Compound name

7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-5-phenyl-1,8-naphthyridine-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]+	409.16704	197.8
[M+Na]+	431.14898	207.7
[M-H]-	407.15248	205.3
[M+NH4]+	426.19358	201.3
[M+K]+	447.12292	198.7
[M+H-H2O]+	391.15702	187.5
[M+HCOO]-	453.15796	212.5
[M+CH3COO]-	467.17361	205.5
[M+Na-2H]-	429.13443	194.9
[M]+	408.15921	197.0
[M]-	408.16031	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.16704

197.8

[M+Na]+

431.14898

207.7

[M-H]-

407.15248

205.3

[M+NH4]+

426.19358

201.3

[M+K]+

447.12292

198.7

[M+H-H2O]+

391.15702

187.5

[M+HCOO]-

453.15796

212.5

[M+CH3COO]-

467.17361

205.5

[M+Na-2H]-

429.13443

194.9

[M]+

408.15921

197.0

[M]-

408.16031

197.0

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

Chembl150586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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