PubChemLite - Schembl4869696 (C23H33N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)C(=C(C2(N1C)CCCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C23H33N5O6S2/c1-22(2,3)12-13-28-21(30)18(19(29)23(27(28)4)10-6-7-11-23)20-24-16-9-8-15(25-35(5,31)32)14-17(16)36(33,34)26-20/h8-9,14,25,29H,6-7,10-13H2,1-5H3,(H,24,26)

InChIKey

RXBPXWVPGUUTGH-UHFFFAOYSA-N

Compound name

N-[3-[7-(3,3-dimethylbutyl)-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-9-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]+	540.19454	221.4
[M+Na]+	562.17648	227.9
[M-H]-	538.17998	221.7
[M+NH4]+	557.22108	227.4
[M+K]+	578.15042	222.1
[M+H-H2O]+	522.18452	216.3
[M+HCOO]-	584.18546	219.2
[M+CH3COO]-	598.20111	241.0
[M+Na-2H]-	560.16193	225.4
[M]+	539.18671	223.6
[M]-	539.18781	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.19454

221.4

[M+Na]+

562.17648

227.9

[M-H]-

538.17998

221.7

[M+NH4]+

557.22108

227.4

[M+K]+

578.15042

222.1

[M+H-H2O]+

522.18452

216.3

[M+HCOO]-

584.18546

219.2

[M+CH3COO]-

598.20111

241.0

[M+Na-2H]-

560.16193

225.4

[M]+

539.18671

223.6

[M]-

539.18781

223.6

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

Schembl4869696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe