PubChemLite - Schembl3750429 (C22H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CCCCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCC4)C

InChI

InChI=1S/C22H30N4O6S2/c1-4-5-11-22(2)13-26(15-7-6-8-15)21(28)18(19(22)27)20-23-16-10-9-14(24-33(3,29)30)12-17(16)34(31,32)25-20/h9-10,12,15,24,27H,4-8,11,13H2,1-3H3,(H,23,25)

InChIKey

KSRQINXXKIERIS-UHFFFAOYSA-N

Compound name

N-[3-(3-butyl-1-cyclobutyl-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-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]+	511.16796	213.1
[M+Na]+	533.14990	215.3
[M-H]-	509.15340	213.4
[M+NH4]+	528.19450	211.9
[M+K]+	549.12384	212.6
[M+H-H2O]+	493.15794	198.9
[M+HCOO]-	555.15888	211.7
[M+CH3COO]-	569.17453	238.7
[M+Na-2H]-	531.13535	214.8
[M]+	510.16013	222.6
[M]-	510.16123	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16796

213.1

[M+Na]+

533.14990

215.3

[M-H]-

509.15340

213.4

[M+NH4]+

528.19450

211.9

[M+K]+

549.12384

212.6

[M+H-H2O]+

493.15794

198.9

[M+HCOO]-

555.15888

211.7

[M+CH3COO]-

569.17453

238.7

[M+Na-2H]-

531.13535

214.8

[M]+

510.16013

222.6

[M]-

510.16123

222.6

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

Schembl3750429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe