PubChemLite - Schembl3750267 (C27H31FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)C4CCCCC4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C27H31FN4O6S2/c1-27(15-17-8-10-18(28)11-9-17)16-32(20-6-4-3-5-7-20)26(34)23(24(27)33)25-29-21-13-12-19(30-39(2,35)36)14-22(21)40(37,38)31-25/h8-14,20,30,33H,3-7,15-16H2,1-2H3,(H,29,31)

InChIKey

ASUBXYFCGYFXEO-UHFFFAOYSA-N

Compound name

N-[3-[1-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-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]+	591.17421	229.8
[M+Na]+	613.15615	234.8
[M-H]-	589.15965	232.5
[M+NH4]+	608.20075	231.6
[M+K]+	629.13009	227.4
[M+H-H2O]+	573.16419	219.2
[M+HCOO]-	635.16513	226.9
[M+CH3COO]-	649.18078	232.4
[M+Na-2H]-	611.14160	232.9
[M]+	590.16638	227.1
[M]-	590.16748	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.17421

229.8

[M+Na]+

613.15615

234.8

[M-H]-

589.15965

232.5

[M+NH4]+

608.20075

231.6

[M+K]+

629.13009

227.4

[M+H-H2O]+

573.16419

219.2

[M+HCOO]-

635.16513

226.9

[M+CH3COO]-

649.18078

232.4

[M+Na-2H]-

611.14160

232.9

[M]+

590.16638

227.1

[M]-

590.16748

227.1

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

Schembl3750267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe