PubChemLite - Chembl513891 (C19H24N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2CCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C19H24N4O6S2/c1-10(2)23-14-6-4-5-12(14)17(24)16(19(23)25)18-20-13-8-7-11(21-30(3,26)27)9-15(13)31(28,29)22-18/h7-10,12,14,21,24H,4-6H2,1-3H3,(H,20,22)

InChIKey

TZLSVHAYJVYFJR-UHFFFAOYSA-N

Compound name

N-[3-(4-hydroxy-2-oxo-1-propan-2-yl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	469.12102	202.1
[M+Na]+	491.10296	209.4
[M-H]-	467.10646	202.9
[M+NH4]+	486.14756	211.0
[M+K]+	507.07690	203.7
[M+H-H2O]+	451.11100	197.3
[M+HCOO]-	513.11194	202.5
[M+CH3COO]-	527.12759	229.6
[M+Na-2H]-	489.08841	204.3
[M]+	468.11319	204.3
[M]-	468.11429	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.12102

202.1

[M+Na]+

491.10296

209.4

[M-H]-

467.10646

202.9

[M+NH4]+

486.14756

211.0

[M+K]+

507.07690

203.7

[M+H-H2O]+

451.11100

197.3

[M+HCOO]-

513.11194

202.5

[M+CH3COO]-

527.12759

229.6

[M+Na-2H]-

489.08841

204.3

[M]+

468.11319

204.3

[M]-

468.11429

204.3

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

Chembl513891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe