PubChemLite - Chembl478129 (C24H34N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C2CCCCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C24H34N4O6S2/c1-24(2,3)12-13-28-18-9-7-5-6-8-16(18)21(29)20(23(28)30)22-25-17-11-10-15(26-35(4,31)32)14-19(17)36(33,34)27-22/h10-11,14,16,18,26,29H,5-9,12-13H2,1-4H3,(H,25,27)

InChIKey

RPERGIFYDAWWBO-UHFFFAOYSA-N

Compound name

N-[3-[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[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]+	539.19924	227.2
[M+Na]+	561.18118	229.6
[M-H]-	537.18468	227.3
[M+NH4]+	556.22578	230.5
[M+K]+	577.15512	229.2
[M+H-H2O]+	521.18922	219.2
[M+HCOO]-	583.19016	223.4
[M+CH3COO]-	597.20581	241.5
[M+Na-2H]-	559.16663	229.9
[M]+	538.19141	224.6
[M]-	538.19251	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19924

227.2

[M+Na]+

561.18118

229.6

[M-H]-

537.18468

227.3

[M+NH4]+

556.22578

230.5

[M+K]+

577.15512

229.2

[M+H-H2O]+

521.18922

219.2

[M+HCOO]-

583.19016

223.4

[M+CH3COO]-

597.20581

241.5

[M+Na-2H]-

559.16663

229.9

[M]+

538.19141

224.6

[M]-

538.19251

224.6

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

Chembl478129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe