PubChemLite - Chembl447682 (C30H33N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CN=CC=C5

InChI

InChI=1S/C30H33N5O6S2/c1-29(2,3)13-14-30(32-18-19-8-7-15-31-17-19)22-10-6-5-9-21(22)26(36)25(27(30)37)28-33-23-12-11-20(34-42(4,38)39)16-24(23)43(40,41)35-28/h5-12,15-17,32,34,36H,13-14,18H2,1-4H3,(H,33,35)

InChIKey

ZQUKAWTYNJDVHH-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-4-(pyridin-3-ylmethylamino)naphthalen-2-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]+	624.19454	239.3
[M+Na]+	646.17648	244.8
[M-H]-	622.17998	241.6
[M+NH4]+	641.22108	240.7
[M+K]+	662.15042	238.0
[M+H-H2O]+	606.18452	229.9
[M+HCOO]-	668.18546	239.7
[M+CH3COO]-	682.20111	260.1
[M+Na-2H]-	644.16193	249.8
[M]+	623.18671	243.1
[M]-	623.18781	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.19454

239.3

[M+Na]+

646.17648

244.8

[M-H]-

622.17998

241.6

[M+NH4]+

641.22108

240.7

[M+K]+

662.15042

238.0

[M+H-H2O]+

606.18452

229.9

[M+HCOO]-

668.18546

239.7

[M+CH3COO]-

682.20111

260.1

[M+Na-2H]-

644.16193

249.8

[M]+

623.18671

243.1

[M]-

623.18781

243.1

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

Chembl447682

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe