PubChemLite - Schembl13712286 (C23H22F2N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4CCC[C@@H]4N(C3=O)CC5=CC(=C(C=C5)F)F)O

InChI

InChI=1S/C23H22F2N4O6S2/c1-36(32,33)27-13-6-8-17-19(10-13)37(34,35)28-22(26-17)20-21(30)14-3-2-4-18(14)29(23(20)31)11-12-5-7-15(24)16(25)9-12/h5-10,14,18,27,30H,2-4,11H2,1H3,(H,26,28)/t14-,18+/m1/s1

InChIKey

FUYGFKRYXHLTKS-KDOFPFPSSA-N

Compound name

N-[3-[(4aR,7aS)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[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]+	553.10218	220.5
[M+Na]+	575.08412	229.3
[M-H]-	551.08762	222.1
[M+NH4]+	570.12872	225.8
[M+K]+	591.05806	221.4
[M+H-H2O]+	535.09216	212.3
[M+HCOO]-	597.09310	220.0
[M+CH3COO]-	611.10875	225.3
[M+Na-2H]-	573.06957	221.9
[M]+	552.09435	221.1
[M]-	552.09545	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.10218

220.5

[M+Na]+

575.08412

229.3

[M-H]-

551.08762

222.1

[M+NH4]+

570.12872

225.8

[M+K]+

591.05806

221.4

[M+H-H2O]+

535.09216

212.3

[M+HCOO]-

597.09310

220.0

[M+CH3COO]-

611.10875

225.3

[M+Na-2H]-

573.06957

221.9

[M]+

552.09435

221.1

[M]-

552.09545

221.1

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

Schembl13712286

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe