PubChemLite - Schembl3743096 (C25H27FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC(=CCC1CN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CC4=CC=C(C=C4)F)C

InChI

InChI=1S/C25H27FN4O6S2/c1-15(2)4-7-17-14-30(13-16-5-8-18(26)9-6-16)25(32)22(23(17)31)24-27-20-11-10-19(28-37(3,33)34)12-21(20)38(35,36)29-24/h4-6,8-12,17,28,31H,7,13-14H2,1-3H3,(H,27,29)

InChIKey

RSVVHPLCBPMFKH-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(3-methylbut-2-enyl)-6-oxo-2,3-dihydropyridin-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]+	563.14288	225.1
[M+Na]+	585.12482	231.4
[M-H]-	561.12832	226.1
[M+NH4]+	580.16942	226.7
[M+K]+	601.09876	223.0
[M+H-H2O]+	545.13286	215.6
[M+HCOO]-	607.13380	224.6
[M+CH3COO]-	621.14945	247.5
[M+Na-2H]-	583.11027	226.1
[M]+	562.13505	226.1
[M]-	562.13615	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.14288

225.1

[M+Na]+

585.12482

231.4

[M-H]-

561.12832

226.1

[M+NH4]+

580.16942

226.7

[M+K]+

601.09876

223.0

[M+H-H2O]+

545.13286

215.6

[M+HCOO]-

607.13380

224.6

[M+CH3COO]-

621.14945

247.5

[M+Na-2H]-

583.11027

226.1

[M]+

562.13505

226.1

[M]-

562.13615

226.1

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

Schembl3743096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe