PubChemLite - Schembl13712300 (C20H25N5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)NC5CCC5)O

InChI

InChI=1S/C20H25N5O6S2/c1-32(28,29)23-12-8-9-14-16(10-12)33(30,31)24-19(21-14)17-18(26)13-6-3-7-15(13)25(20(17)27)22-11-4-2-5-11/h8-11,13,15,22-23,26H,2-7H2,1H3,(H,21,24)

InChIKey

KPATXBCETTUWTL-UHFFFAOYSA-N

Compound name

N-[3-[1-(cyclobutylamino)-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]+	496.13191	204.9
[M+Na]+	518.11385	206.7
[M-H]-	494.11735	206.5
[M+NH4]+	513.15845	204.9
[M+K]+	534.08779	204.7
[M+H-H2O]+	478.12189	191.8
[M+HCOO]-	540.12283	204.6
[M+CH3COO]-	554.13848	237.3
[M+Na-2H]-	516.09930	207.1
[M]+	495.12408	212.0
[M]-	495.12518	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.13191

204.9

[M+Na]+

518.11385

206.7

[M-H]-

494.11735

206.5

[M+NH4]+

513.15845

204.9

[M+K]+

534.08779

204.7

[M+H-H2O]+

478.12189

191.8

[M+HCOO]-

540.12283

204.6

[M+CH3COO]-

554.13848

237.3

[M+Na-2H]-

516.09930

207.1

[M]+

495.12408

212.0

[M]-

495.12518

212.0

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

Schembl13712300

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe