PubChemLite - Voreloxin (C18H19N5O4S)

Structural Information

Molecular Formula

SMILES

CN[C@H]1CN(C[C@@H]1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O

InChI

InChI=1S/C18H19N5O4S/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/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1

InChIKey

XZAFZXJXZHRNAQ-STQMWFEESA-N

Compound name

7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-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]+	402.12306	191.1
[M+Na]+	424.10500	201.2
[M-H]-	400.10850	197.6
[M+NH4]+	419.14960	201.2
[M+K]+	440.07894	196.0
[M+H-H2O]+	384.11304	182.9
[M+HCOO]-	446.11398	205.1
[M+CH3COO]-	460.12963	200.8
[M+Na-2H]-	422.09045	188.9
[M]+	401.11523	196.4
[M]-	401.11633	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.12306

191.1

[M+Na]+

424.10500

201.2

[M-H]-

400.10850

197.6

[M+NH4]+

419.14960

201.2

[M+K]+

440.07894

196.0

[M+H-H2O]+

384.11304

182.9

[M+HCOO]-

446.11398

205.1

[M+CH3COO]-

460.12963

200.8

[M+Na-2H]-

422.09045

188.9

[M]+

401.11523

196.4

[M]-

401.11633

196.4

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

Voreloxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe