CID 77295950

Ns00117006

Structural Information

Molecular Formula

C₁₈H₂₁N₅O₄S

SMILES

CNC1CN(CC1OC)C2=NC3=C(C=C2)C(=O)C(CN3C4=NC=CS4)C(=O)O

InChI

InChI=1S/C18H21N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-6,11-13,19H,7-9H2,1-2H3,(H,25,26)

InChIKey

ZPGHZYKVGXRDKF-UHFFFAOYSA-N

Compound name

7-[3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 403.13144 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

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]+	404.138716	192.7
[M+Na]+	426.120658	199.9
[M-H]-	402.124164	197.8
[M+NH4]+	421.165263	202.4
[M+K]+	442.094598	195.3
[M+H-H2O]+	386.128700	184.6
[M+HCOO]-	448.129641	202.5
[M+CH3COO]-	462.145291	200.8
[M+Na-2H]-	424.106106	188.0
[M]+	403.13089142	194.0
[M]-	403.13198858	194.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.