PubChemLite - Bmy 40062 (C18H21FN4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3C[C@H]4C[C@@H]3CN4)F)C(=O)O

InChI

InChI=1S/C18H21FN4O3/c1-18(2,3)23-8-12(17(25)26)14(24)11-5-13(19)16(21-15(11)23)22-7-9-4-10(22)6-20-9/h5,8-10,20H,4,6-7H2,1-3H3,(H,25,26)/t9-,10-/m1/s1

InChIKey

KNHLHFDFFDCJJR-NXEZZACHSA-N

Compound name

1-tert-butyl-7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-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]+	361.16704	188.9
[M+Na]+	383.14898	198.0
[M-H]-	359.15248	188.1
[M+NH4]+	378.19358	201.5
[M+K]+	399.12292	192.2
[M+H-H2O]+	343.15702	181.1
[M+HCOO]-	405.15796	197.2
[M+CH3COO]-	419.17361	213.2
[M+Na-2H]-	381.13443	187.1
[M]+	360.15921	187.8
[M]-	360.16031	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.16704

188.9

[M+Na]+

383.14898

198.0

[M-H]-

359.15248

188.1

[M+NH4]+

378.19358

201.5

[M+K]+

399.12292

192.2

[M+H-H2O]+

343.15702

181.1

[M+HCOO]-

405.15796

197.2

[M+CH3COO]-

419.17361

213.2

[M+Na-2H]-

381.13443

187.1

[M]+

360.15921

187.8

[M]-

360.16031

187.8

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

Bmy 40062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe