PubChemLite - Chembl478044 (C23H24N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C23H24N4O6S2/c1-34(30,31)25-15-10-11-17-19(12-15)35(32,33)26-22(24-17)20-21(28)16-8-5-9-18(16)27(23(20)29)13-14-6-3-2-4-7-14/h2-4,6-7,10-12,16,18,25,28H,5,8-9,13H2,1H3,(H,24,26)

InChIKey

VMYSINMORXZBHR-UHFFFAOYSA-N

Compound name

N-[3-(1-benzyl-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]+	517.12098	214.5
[M+Na]+	539.10292	222.0
[M-H]-	515.10642	218.3
[M+NH4]+	534.14752	221.0
[M+K]+	555.07686	214.9
[M+H-H2O]+	499.11096	207.8
[M+HCOO]-	561.11190	216.4
[M+CH3COO]-	575.12755	220.0
[M+Na-2H]-	537.08837	218.0
[M]+	516.11315	216.0
[M]-	516.11425	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.12098

214.5

[M+Na]+

539.10292

222.0

[M-H]-

515.10642

218.3

[M+NH4]+

534.14752

221.0

[M+K]+

555.07686

214.9

[M+H-H2O]+

499.11096

207.8

[M+HCOO]-

561.11190

216.4

[M+CH3COO]-

575.12755

220.0

[M+Na-2H]-

537.08837

218.0

[M]+

516.11315

216.0

[M]-

516.11425

216.0

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

Chembl478044

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe