PubChemLite - Chembl241423 (C28H29N7O7S2)

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)NC5=CC=C(C=C5)C(=O)NC)O

InChI

InChI=1S/C28H29N7O7S2/c1-16(2)12-14-35-26-20(5-4-13-30-26)24(36)23(28(35)38)25-31-21-11-10-19(15-22(21)43(39,40)34-25)33-44(41,42)32-18-8-6-17(7-9-18)27(37)29-3/h4-11,13,15-16,32-33,36H,12,14H2,1-3H3,(H,29,37)(H,31,34)

InChIKey

AHBSBDKERLHOSX-UHFFFAOYSA-N

Compound name

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

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]+	640.16428	235.8
[M+Na]+	662.14622	240.6
[M-H]-	638.14972	237.9
[M+NH4]+	657.19082	232.9
[M+K]+	678.12016	234.1
[M+H-H2O]+	622.15426	226.6
[M+HCOO]-	684.15520	237.6
[M+CH3COO]-	698.17085	267.4
[M+Na-2H]-	660.13167	244.9
[M]+	639.15645	240.0
[M]-	639.15755	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.16428

235.8

[M+Na]+

662.14622

240.6

[M-H]-

638.14972

237.9

[M+NH4]+

657.19082

232.9

[M+K]+

678.12016

234.1

[M+H-H2O]+

622.15426

226.6

[M+HCOO]-

684.15520

237.6

[M+CH3COO]-

698.17085

267.4

[M+Na-2H]-

660.13167

244.9

[M]+

639.15645

240.0

[M]-

639.15755

240.0

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

Chembl241423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe