PubChemLite - Chembl1196030 (C19H21FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C[C@@H](N1C3=C(C(=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)C)F)CN2

InChI

InChI=1S/C19H21FN4O3/c1-8-14-16(25)12(19(26)27)7-23(10-3-4-10)17(14)22-18(15(8)20)24-9(2)13-5-11(24)6-21-13/h7,9-11,13,21H,3-6H2,1-2H3,(H,26,27)/t9-,11-,13-/m1/s1

InChIKey

CCCYWWZTVYYXER-IRUJWGPZSA-N

Compound name

1-cyclopropyl-6-fluoro-5-methyl-7-[(1R,3R,4R)-3-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-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]+	373.16704	195.4
[M+Na]+	395.14898	207.1
[M-H]-	371.15248	198.0
[M+NH4]+	390.19358	202.9
[M+K]+	411.12292	197.4
[M+H-H2O]+	355.15702	187.6
[M+HCOO]-	417.15796	204.8
[M+CH3COO]-	431.17361	203.1
[M+Na-2H]-	393.13443	190.0
[M]+	372.15921	196.9
[M]-	372.16031	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.16704

195.4

[M+Na]+

395.14898

207.1

[M-H]-

371.15248

198.0

[M+NH4]+

390.19358

202.9

[M+K]+

411.12292

197.4

[M+H-H2O]+

355.15702

187.6

[M+HCOO]-

417.15796

204.8

[M+CH3COO]-

431.17361

203.1

[M+Na-2H]-

393.13443

190.0

[M]+

372.15921

196.9

[M]-

372.16031

196.9

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

Chembl1196030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe