Bmy-41802 (C18H23FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H23FN4O3/c1-9-6-22(8-13(9)20)16-12(19)5-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h5,7,9,13H,6,8,20H2,1-4H3,(H,25,26)/t9-,13-/m0/s1

InChIKey

NXKOWQUWRFWFDS-ZANVPECISA-N

Compound name

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-tert-butyl-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]+	363.182676	188.8
[M+Na]+	385.164618	198.2
[M-H]-	361.168124	190.6
[M+NH4]+	380.209223	199.8
[M+K]+	401.138558	193.0
[M+H-H2O]+	345.172660	180.1
[M+HCOO]-	407.173601	201.4
[M+CH3COO]-	421.189251	219.3
[M+Na-2H]-	383.150066	186.6
[M]+	362.17485142	187.5
[M]-	362.17594858	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.182676

188.8

[M+Na]+

385.164618

198.2

[M-H]-

361.168124

190.6

[M+NH4]+

380.209223

199.8

[M+K]+

401.138558

193.0

[M+H-H2O]+

345.172660

180.1

[M+HCOO]-

407.173601

201.4

[M+CH3COO]-

421.189251

219.3

[M+Na-2H]-

383.150066

186.6

[M]+

362.17485142

187.5

[M]-

362.17594858

187.5

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

Bmy-41802

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe