PubChemLite - Chembl443388 (C33H38N4O8S2)

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=C(C=CC(=C5)OC)OC

InChI

InChI=1S/C33H38N4O8S2/c1-32(2,3)15-16-33(34-19-20-17-22(44-4)12-14-26(20)45-5)24-10-8-7-9-23(24)29(38)28(30(33)39)31-35-25-13-11-21(36-46(6,40)41)18-27(25)47(42,43)37-31/h7-14,17-18,34,36,38H,15-16,19H2,1-6H3,(H,35,37)

InChIKey

YROYNHJTLPKVQN-UHFFFAOYSA-N

Compound name

N-[3-[4-[(2,5-dimethoxyphenyl)methylamino]-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]+	683.22041	251.4
[M+Na]+	705.20235	255.2
[M-H]-	681.20585	254.4
[M+NH4]+	700.24695	251.5
[M+K]+	721.17629	250.9
[M+H-H2O]+	665.21039	241.8
[M+HCOO]-	727.21133	251.8
[M+CH3COO]-	741.22698	273.0
[M+Na-2H]-	703.18780	261.1
[M]+	682.21258	259.0
[M]-	682.21368	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.22041

251.4

[M+Na]+

705.20235

255.2

[M-H]-

681.20585

254.4

[M+NH4]+

700.24695

251.5

[M+K]+

721.17629

250.9

[M+H-H2O]+

665.21039

241.8

[M+HCOO]-

727.21133

251.8

[M+CH3COO]-

741.22698

273.0

[M+Na-2H]-

703.18780

261.1

[M]+

682.21258

259.0

[M]-

682.21368

259.0

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

Chembl443388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe