PubChemLite - Schembl3747698 (C22H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CC4)C

InChI

InChI=1S/C22H30N4O6S2/c1-13(2)9-10-22(3)12-26(15-6-7-15)21(28)18(19(22)27)20-23-16-8-5-14(24-33(4,29)30)11-17(16)34(31,32)25-20/h5,8,11,13,15,24,27H,6-7,9-10,12H2,1-4H3,(H,23,25)

InChIKey

XVNDDRSOISSXJF-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclopropyl-4-hydroxy-3-methyl-3-(3-methylbutyl)-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	211.5
[M+Na]+	533.14990	218.3
[M-H]-	509.15340	213.4
[M+NH4]+	528.19450	213.0
[M+K]+	549.12384	211.7
[M+H-H2O]+	493.15794	206.3
[M+HCOO]-	555.15888	211.6
[M+CH3COO]-	569.17453	238.8
[M+Na-2H]-	531.13535	214.1
[M]+	510.16013	217.2
[M]-	510.16123	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16796

211.5

[M+Na]+

533.14990

218.3

[M-H]-

509.15340

213.4

[M+NH4]+

528.19450

213.0

[M+K]+

549.12384

211.7

[M+H-H2O]+

493.15794

206.3

[M+HCOO]-

555.15888

211.6

[M+CH3COO]-

569.17453

238.8

[M+Na-2H]-

531.13535

214.1

[M]+

510.16013

217.2

[M]-

510.16123

217.2

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

Schembl3747698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe