PubChemLite - Chembl560661 (C20H18N4O5S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)O)O

InChI

InChI=1S/C20H18N4O5S/c25-12-5-6-14-15(10-12)30(28,29)23-18(22-14)16-17(26)13-2-1-8-21-19(13)24(20(16)27)9-7-11-3-4-11/h1-2,5-6,8,10-11,25-26H,3-4,7,9H2,(H,22,23)

InChIKey

PGCJUISTGHVVMI-UHFFFAOYSA-N

Compound name

1-(2-cyclopropylethyl)-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one

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]+	427.10708	205.8
[M+Na]+	449.08902	218.1
[M-H]-	425.09252	208.8
[M+NH4]+	444.13362	208.3
[M+K]+	465.06296	208.9
[M+H-H2O]+	409.09706	197.1
[M+HCOO]-	471.09800	212.9
[M+CH3COO]-	485.11365	212.4
[M+Na-2H]-	447.07447	208.7
[M]+	426.09925	210.8
[M]-	426.10035	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.10708

205.8

[M+Na]+

449.08902

218.1

[M-H]-

425.09252

208.8

[M+NH4]+

444.13362

208.3

[M+K]+

465.06296

208.9

[M+H-H2O]+

409.09706

197.1

[M+HCOO]-

471.09800

212.9

[M+CH3COO]-

485.11365

212.4

[M+Na-2H]-

447.07447

208.7

[M]+

426.09925

210.8

[M]-

426.10035

210.8

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

Chembl560661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe