PubChemLite - Chembl476270 (C25H27FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCCCC4N(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C25H27FN4O6S2/c1-37(33,34)28-17-11-12-19-21(13-17)38(35,36)29-24(27-19)22-23(31)18-5-3-2-4-6-20(18)30(25(22)32)14-15-7-9-16(26)10-8-15/h7-13,18,20,28,31H,2-6,14H2,1H3,(H,27,29)

InChIKey

YDSARQVEDLUCKQ-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-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]+	563.14288	230.3
[M+Na]+	585.12482	234.6
[M-H]-	561.12832	232.6
[M+NH4]+	580.16942	232.4
[M+K]+	601.09876	232.8
[M+H-H2O]+	545.13286	220.2
[M+HCOO]-	607.13380	228.1
[M+CH3COO]-	621.14945	232.9
[M+Na-2H]-	583.11027	232.2
[M]+	562.13505	226.0
[M]-	562.13615	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.14288

230.3

[M+Na]+

585.12482

234.6

[M-H]-

561.12832

232.6

[M+NH4]+

580.16942

232.4

[M+K]+

601.09876

232.8

[M+H-H2O]+

545.13286

220.2

[M+HCOO]-

607.13380

228.1

[M+CH3COO]-

621.14945

232.9

[M+Na-2H]-

583.11027

232.2

[M]+

562.13505

226.0

[M]-

562.13615

226.0

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

Chembl476270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe