PubChemLite - Chembl509896 (C30H36N6O6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C)C

InChI

InChI=1S/C30H36N6O6S2/c1-18-15-20(36(5)33-18)17-31-30(14-13-29(2,3)4)22-10-8-7-9-21(22)26(37)25(27(30)38)28-32-23-12-11-19(34-43(6,39)40)16-24(23)44(41,42)35-28/h7-12,15-16,31,34,37H,13-14,17H2,1-6H3,(H,32,35)

InChIKey

FUXJWBITHXMZSO-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-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]+	641.22103	245.1
[M+Na]+	663.20297	252.0
[M-H]-	639.20647	247.8
[M+NH4]+	658.24757	247.3
[M+K]+	679.17691	245.5
[M+H-H2O]+	623.21101	238.3
[M+HCOO]-	685.21195	245.2
[M+CH3COO]-	699.22760	264.8
[M+Na-2H]-	661.18842	252.0
[M]+	640.21320	251.5
[M]-	640.21430	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.22103

245.1

[M+Na]+

663.20297

252.0

[M-H]-

639.20647

247.8

[M+NH4]+

658.24757

247.3

[M+K]+

679.17691

245.5

[M+H-H2O]+

623.21101

238.3

[M+HCOO]-

685.21195

245.2

[M+CH3COO]-

699.22760

264.8

[M+Na-2H]-

661.18842

252.0

[M]+

640.21320

251.5

[M]-

640.21430

251.5

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

Chembl509896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe