PubChemLite - N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-4-[[2-(trifluoromethyl)phenyl]methylamino]-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C32H33F3N4O6S2)

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=CC=CC=C5C(F)(F)F

InChI

InChI=1S/C32H33F3N4O6S2/c1-30(2,3)15-16-31(36-18-19-9-5-7-11-22(19)32(33,34)35)23-12-8-6-10-21(23)27(40)26(28(31)41)29-37-24-14-13-20(38-46(4,42)43)17-25(24)47(44,45)39-29/h5-14,17,36,38,40H,15-16,18H2,1-4H3,(H,37,39)

InChIKey

MBTMOQWJAAIQKA-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-4-[[2-(trifluoromethyl)phenyl]methylamino]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]+	691.18668	252.3
[M+Na]+	713.16862	257.6
[M-H]-	689.17212	251.5
[M+NH4]+	708.21322	252.3
[M+K]+	729.14256	250.7
[M+H-H2O]+	673.17666	240.8
[M+HCOO]-	735.17760	248.5
[M+CH3COO]-	749.19325	271.2
[M+Na-2H]-	711.15407	261.8
[M]+	690.17885	253.4
[M]-	690.17995	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.18668

252.3

[M+Na]+

713.16862

257.6

[M-H]-

689.17212

251.5

[M+NH4]+

708.21322

252.3

[M+K]+

729.14256

250.7

[M+H-H2O]+

673.17666

240.8

[M+HCOO]-

735.17760

248.5

[M+CH3COO]-

749.19325

271.2

[M+Na-2H]-

711.15407

261.8

[M]+

690.17885

253.4

[M]-

690.17995

253.4

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

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-4-[[2-(trifluoromethyl)phenyl]methylamino]-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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