PubChemLite - Chembl507889 (C31H35N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=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

InChI

InChI=1S/C31H35N5O6S2/c1-19-9-8-10-21(33-19)18-32-31(16-15-30(2,3)4)23-12-7-6-11-22(23)27(37)26(28(31)38)29-34-24-14-13-20(35-43(5,39)40)17-25(24)44(41,42)36-29/h6-14,17,32,35,37H,15-16,18H2,1-5H3,(H,34,36)

InChIKey

RDXLMOAVJVQNLE-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,3-dimethylbutyl)-1-hydroxy-4-[(6-methylpyridin-2-yl)methylamino]-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]+	638.21018	243.4
[M+Na]+	660.19212	249.0
[M-H]-	636.19562	245.7
[M+NH4]+	655.23672	244.4
[M+K]+	676.16606	242.2
[M+H-H2O]+	620.20016	234.0
[M+HCOO]-	682.20110	243.3
[M+CH3COO]-	696.21675	264.2
[M+Na-2H]-	658.17757	253.0
[M]+	637.20235	247.9
[M]-	637.20345	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.21018

243.4

[M+Na]+

660.19212

249.0

[M-H]-

636.19562

245.7

[M+NH4]+

655.23672

244.4

[M+K]+

676.16606

242.2

[M+H-H2O]+

620.20016

234.0

[M+HCOO]-

682.20110

243.3

[M+CH3COO]-

696.21675

264.2

[M+Na-2H]-

658.17757

253.0

[M]+

637.20235

247.9

[M]-

637.20345

247.9

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

Chembl507889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe