PubChemLite - Chembl211336 (C23H27N5O6S2)

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)C(C)C)O

InChI

InChI=1S/C23H27N5O6S2/c1-13(2)9-11-28-22-16(6-5-10-24-22)20(29)19(23(28)30)21-25-17-8-7-15(26-35(31,32)14(3)4)12-18(17)36(33,34)27-21/h5-8,10,12-14,26,29H,9,11H2,1-4H3,(H,25,27)

InChIKey

RVXAJFQEHULQHB-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]propane-2-sulfonamide

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]+	534.14754	217.4
[M+Na]+	556.12948	224.8
[M-H]-	532.13298	217.0
[M+NH4]+	551.17408	220.1
[M+K]+	572.10342	218.0
[M+H-H2O]+	516.13752	209.7
[M+HCOO]-	578.13846	217.4
[M+CH3COO]-	592.15411	243.7
[M+Na-2H]-	554.11493	222.4
[M]+	533.13971	223.0
[M]-	533.14081	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14754

217.4

[M+Na]+

556.12948

224.8

[M-H]-

532.13298

217.0

[M+NH4]+

551.17408

220.1

[M+K]+

572.10342

218.0

[M+H-H2O]+

516.13752

209.7

[M+HCOO]-

578.13846

217.4

[M+CH3COO]-

592.15411

243.7

[M+Na-2H]-

554.11493

222.4

[M]+

533.13971

223.0

[M]-

533.14081

223.0

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

Chembl211336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe