PubChemLite - Chembl1194109 (C19H25FN4O3)

Structural Information

Molecular Formula

SMILES

CC[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/C19H25FN4O3/c1-5-10-7-23(9-14(10)21)17-13(20)6-11-15(25)12(18(26)27)8-24(16(11)22-17)19(2,3)4/h6,8,10,14H,5,7,9,21H2,1-4H3,(H,26,27)/t10-,14+/m0/s1

InChIKey

DACDWPSMANLDGM-IINYFYTJSA-N

Compound name

7-[(3S,4S)-3-amino-4-ethylpyrrolidin-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]+	377.19835	193.2
[M+Na]+	399.18029	202.1
[M-H]-	375.18379	194.9
[M+NH4]+	394.22489	203.7
[M+K]+	415.15423	196.8
[M+H-H2O]+	359.18833	184.3
[M+HCOO]-	421.18927	205.5
[M+CH3COO]-	435.20492	222.2
[M+Na-2H]-	397.16574	190.6
[M]+	376.19052	192.2
[M]-	376.19162	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19835

193.2

[M+Na]+

399.18029

202.1

[M-H]-

375.18379

194.9

[M+NH4]+

394.22489

203.7

[M+K]+

415.15423

196.8

[M+H-H2O]+

359.18833

184.3

[M+HCOO]-

421.18927

205.5

[M+CH3COO]-

435.20492

222.2

[M+Na-2H]-

397.16574

190.6

[M]+

376.19052

192.2

[M]-

376.19162

192.2

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

Chembl1194109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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