PubChemLite - Chembl476828 (C21H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)CCC5CC5)O

InChI

InChI=1S/C21H26N4O6S2/c1-32(28,29)23-13-7-8-15-17(11-13)33(30,31)24-20(22-15)18-19(26)14-3-2-4-16(14)25(21(18)27)10-9-12-5-6-12/h7-8,11-12,14,16,23,26H,2-6,9-10H2,1H3,(H,22,24)

InChIKey

LIOXEFJTACZKLB-UHFFFAOYSA-N

Compound name

N-[3-[1-(2-cyclopropylethyl)-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]+	495.13664	208.9
[M+Na]+	517.11858	216.8
[M-H]-	493.12208	212.1
[M+NH4]+	512.16318	212.1
[M+K]+	533.09252	209.0
[M+H-H2O]+	477.12662	204.5
[M+HCOO]-	539.12756	210.0
[M+CH3COO]-	553.14321	214.1
[M+Na-2H]-	515.10403	210.7
[M]+	494.12881	213.3
[M]-	494.12991	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.13664

208.9

[M+Na]+

517.11858

216.8

[M-H]-

493.12208

212.1

[M+NH4]+

512.16318

212.1

[M+K]+

533.09252

209.0

[M+H-H2O]+

477.12662

204.5

[M+HCOO]-

539.12756

210.0

[M+CH3COO]-

553.14321

214.1

[M+Na-2H]-

515.10403

210.7

[M]+

494.12881

213.3

[M]-

494.12991

213.3

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

Chembl476828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe