PubChemLite - Chembl498886 (C33H34N4O6S3)

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=CSC6=CC=CC=C65

InChI

InChI=1S/C33H34N4O6S3/c1-32(2,3)15-16-33(34-18-20-19-44-26-12-8-6-9-22(20)26)24-11-7-5-10-23(24)29(38)28(30(33)39)31-35-25-14-13-21(36-45(4,40)41)17-27(25)46(42,43)37-31/h5-14,17,19,34,36,38H,15-16,18H2,1-4H3,(H,35,37)

InChIKey

KQDZEPDLUKVLFZ-UHFFFAOYSA-N

Compound name

N-[3-[4-(1-benzothiophen-3-ylmethylamino)-4-(3,3-dimethylbutyl)-1-hydroxy-3-oxonaphthalen-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]+	679.17134	246.5
[M+Na]+	701.15328	252.7
[M-H]-	677.15678	249.6
[M+NH4]+	696.19788	250.1
[M+K]+	717.12722	245.3
[M+H-H2O]+	661.16132	240.2
[M+HCOO]-	723.16226	244.4
[M+CH3COO]-	737.17791	249.0
[M+Na-2H]-	699.13873	259.1
[M]+	678.16351	252.7
[M]-	678.16461	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.17134

246.5

[M+Na]+

701.15328

252.7

[M-H]-

677.15678

249.6

[M+NH4]+

696.19788

250.1

[M+K]+

717.12722

245.3

[M+H-H2O]+

661.16132

240.2

[M+HCOO]-

723.16226

244.4

[M+CH3COO]-

737.17791

249.0

[M+Na-2H]-

699.13873

259.1

[M]+

678.16351

252.7

[M]-

678.16461

252.7

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

Chembl498886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe