PubChemLite - Chembl212223 (C22H26N6O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)NCCO)O

InChI

InChI=1S/C22H26N6O7S2/c1-13(2)7-10-28-21-15(4-3-8-23-21)19(30)18(22(28)31)20-25-16-6-5-14(12-17(16)36(32,33)27-20)26-37(34,35)24-9-11-29/h3-6,8,12-13,24,26,29-30H,7,9-11H2,1-2H3,(H,25,27)

InChIKey

UIFHQRLLFNLGKS-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[7-(2-hydroxyethylsulfamoylamino)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-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]+	551.13771	217.0
[M+Na]+	573.11965	223.3
[M-H]-	549.12315	215.1
[M+NH4]+	568.16425	217.9
[M+K]+	589.09359	216.2
[M+H-H2O]+	533.12769	209.4
[M+HCOO]-	595.12863	217.9
[M+CH3COO]-	609.14428	246.1
[M+Na-2H]-	571.10510	225.0
[M]+	550.12988	221.7
[M]-	550.13098	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.13771

217.0

[M+Na]+

573.11965

223.3

[M-H]-

549.12315

215.1

[M+NH4]+

568.16425

217.9

[M+K]+

589.09359

216.2

[M+H-H2O]+

533.12769

209.4

[M+HCOO]-

595.12863

217.9

[M+CH3COO]-

609.14428

246.1

[M+Na-2H]-

571.10510

225.0

[M]+

550.12988

221.7

[M]-

550.13098

221.7

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

Chembl212223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe