PubChemLite - Chembl1193601 (C20H25FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2C[C@@H](N1)CN2C3=C(C(=C4C(=O)C(=CN(C4=N3)C(C)(C)C)C(=O)O)C)F

InChI

InChI=1S/C20H25FN4O3/c1-9-14-16(26)12(19(27)28)8-25(20(3,4)5)17(14)23-18(15(9)21)24-7-11-6-13(24)10(2)22-11/h8,10-11,13,22H,6-7H2,1-5H3,(H,27,28)/t10-,11+,13+/m0/s1

InChIKey

OGZLJXAKCYFIPK-DMDPSCGWSA-N

Compound name

1-tert-butyl-6-fluoro-5-methyl-7-[(1R,4R,6S)-6-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]+	389.19835	199.2
[M+Na]+	411.18029	209.1
[M-H]-	387.18379	198.8
[M+NH4]+	406.22489	211.2
[M+K]+	427.15423	202.9
[M+H-H2O]+	371.18833	191.9
[M+HCOO]-	433.18927	206.6
[M+CH3COO]-	447.20492	221.7
[M+Na-2H]-	409.16574	195.0
[M]+	388.19052	199.6
[M]-	388.19162	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.19835

199.2

[M+Na]+

411.18029

209.1

[M-H]-

387.18379

198.8

[M+NH4]+

406.22489

211.2

[M+K]+

427.15423

202.9

[M+H-H2O]+

371.18833

191.9

[M+HCOO]-

433.18927

206.6

[M+CH3COO]-

447.20492

221.7

[M+Na-2H]-

409.16574

195.0

[M]+

388.19052

199.6

[M]-

388.19162

199.6

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

Chembl1193601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe