PubChemLite - Schembl13712295 (C18H23N5O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H23N5O6S2/c1-22(2)23-13-6-4-5-11(13)16(24)15(18(23)25)17-19-12-8-7-10(20-30(3,26)27)9-14(12)31(28,29)21-17/h7-9,11,13,20,24H,4-6H2,1-3H3,(H,19,21)

InChIKey

GISNNRABMCJSIU-UHFFFAOYSA-N

Compound name

N-[3-[1-(dimethylamino)-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]+	470.11626	200.2
[M+Na]+	492.09820	207.4
[M-H]-	468.10170	202.3
[M+NH4]+	487.14280	209.3
[M+K]+	508.07214	202.6
[M+H-H2O]+	452.10624	195.1
[M+HCOO]-	514.10718	203.3
[M+CH3COO]-	528.12283	234.1
[M+Na-2H]-	490.08365	204.5
[M]+	469.10843	203.1
[M]-	469.10953	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.11626

200.2

[M+Na]+

492.09820

207.4

[M-H]-

468.10170

202.3

[M+NH4]+

487.14280

209.3

[M+K]+

508.07214

202.6

[M+H-H2O]+

452.10624

195.1

[M+HCOO]-

514.10718

203.3

[M+CH3COO]-

528.12283

234.1

[M+Na-2H]-

490.08365

204.5

[M]+

469.10843

203.1

[M]-

469.10953

203.1

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

Schembl13712295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe