PubChemLite - Schembl13712239 (C23H22ClFN4O6S2)

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)Cl)O

InChI

InChI=1S/C23H22ClFN4O6S2/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)11-12-5-7-16(25)15(24)9-12/h5-10,14,18,27,30H,2-4,11H2,1H3,(H,26,28)/t14-,18+/m1/s1

InChIKey

TVJFHOCUQOABGG-KDOFPFPSSA-N

Compound name

N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)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]+	569.07258	221.9
[M+Na]+	591.05452	231.0
[M-H]-	567.05802	225.2
[M+NH4]+	586.09912	227.7
[M+K]+	607.02846	223.3
[M+H-H2O]+	551.06256	215.5
[M+HCOO]-	613.06350	218.2
[M+CH3COO]-	627.07915	227.1
[M+Na-2H]-	589.03997	223.7
[M]+	568.06475	225.6
[M]-	568.06585	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.07258

221.9

[M+Na]+

591.05452

231.0

[M-H]-

567.05802

225.2

[M+NH4]+

586.09912

227.7

[M+K]+

607.02846

223.3

[M+H-H2O]+

551.06256

215.5

[M+HCOO]-

613.06350

218.2

[M+CH3COO]-

627.07915

227.1

[M+Na-2H]-

589.03997

223.7

[M]+

568.06475

225.6

[M]-

568.06585

225.6

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

Schembl13712239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe