PubChemLite - Chembl476180 (C20H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C2CCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C20H27N5O6S2/c1-24(2)9-10-25-15-6-4-5-13(15)18(26)17(20(25)27)19-21-14-8-7-12(22-32(3,28)29)11-16(14)33(30,31)23-19/h7-8,11,13,15,22,26H,4-6,9-10H2,1-3H3,(H,21,23)

InChIKey

CBVHABPIJRFHAV-UHFFFAOYSA-N

Compound name

N-[3-[1-[2-(dimethylamino)ethyl]-4-hydroxy-2-oxo-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]+	498.14758	207.6
[M+Na]+	520.12952	213.7
[M-H]-	496.13302	209.2
[M+NH4]+	515.17412	215.5
[M+K]+	536.10346	208.7
[M+H-H2O]+	480.13756	202.0
[M+HCOO]-	542.13850	210.0
[M+CH3COO]-	556.15415	239.7
[M+Na-2H]-	518.11497	211.1
[M]+	497.13975	211.0
[M]-	497.14085	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14758

207.6

[M+Na]+

520.12952

213.7

[M-H]-

496.13302

209.2

[M+NH4]+

515.17412

215.5

[M+K]+

536.10346

208.7

[M+H-H2O]+

480.13756

202.0

[M+HCOO]-

542.13850

210.0

[M+CH3COO]-

556.15415

239.7

[M+Na-2H]-

518.11497

211.1

[M]+

497.13975

211.0

[M]-

497.14085

211.0

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

Chembl476180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe