PubChemLite - Chembl393442 (C28H35N3O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)CCC(C)C

InChI

InChI=1S/C28H35N3O6S2/c1-17(2)12-14-28(15-13-18(3)4)21-9-7-6-8-20(21)25(32)24(26(28)33)27-29-22-11-10-19(30-38(5,34)35)16-23(22)39(36,37)31-27/h6-11,16-18,30,32H,12-15H2,1-5H3,(H,29,31)

InChIKey

ZKURZKGNDGLFCJ-UHFFFAOYSA-N

Compound name

N-[3-[1-hydroxy-4,4-bis(3-methylbutyl)-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]+	574.20398	225.9
[M+Na]+	596.18592	230.8
[M-H]-	572.18942	226.2
[M+NH4]+	591.23052	231.4
[M+K]+	612.15986	224.8
[M+H-H2O]+	556.19396	218.7
[M+HCOO]-	618.19490	225.1
[M+CH3COO]-	632.21055	252.1
[M+Na-2H]-	594.17137	230.3
[M]+	573.19615	231.7
[M]-	573.19725	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.20398

225.9

[M+Na]+

596.18592

230.8

[M-H]-

572.18942

226.2

[M+NH4]+

591.23052

231.4

[M+K]+

612.15986

224.8

[M+H-H2O]+

556.19396

218.7

[M+HCOO]-

618.19490

225.1

[M+CH3COO]-

632.21055

252.1

[M+Na-2H]-

594.17137

230.3

[M]+

573.19615

231.7

[M]-

573.19725

231.7

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

Chembl393442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe