PubChemLite - Ns00117006 (C18H21N5O4S)

Structural Information

Molecular Formula

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

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]+	404.13872	192.7
[M+Na]+	426.12066	199.9
[M-H]-	402.12416	197.8
[M+NH4]+	421.16526	202.4
[M+K]+	442.09460	195.3
[M+H-H2O]+	386.12870	184.6
[M+HCOO]-	448.12964	202.5
[M+CH3COO]-	462.14529	200.8
[M+Na-2H]-	424.10611	188.0
[M]+	403.13089	194.0
[M]-	403.13199	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.13872

192.7

[M+Na]+

426.12066

199.9

[M-H]-

402.12416

197.8

[M+NH4]+

421.16526

202.4

[M+K]+

442.09460

195.3

[M+H-H2O]+

386.12870

184.6

[M+HCOO]-

448.12964

202.5

[M+CH3COO]-

462.14529

200.8

[M+Na-2H]-

424.10611

188.0

[M]+

403.13089

194.0

[M]-

403.13199

194.0

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

Ns00117006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe