PubChemLite - N-{3-[(4ar,7as)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1h-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide (C23H23FN4O6S2)

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)O

InChI

InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,26,29H,2-4,12H2,1H3,(H,25,27)/t16-,18+/m1/s1

InChIKey

PAEBVIJMNXTTAT-AEFFLSMTSA-N

Compound name

N-[3-[(4aR,7aS)-1-[(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]+	535.11158	217.5
[M+Na]+	557.09352	225.6
[M-H]-	533.09702	220.2
[M+NH4]+	552.13812	223.4
[M+K]+	573.06746	218.1
[M+H-H2O]+	517.10156	210.0
[M+HCOO]-	579.10250	218.2
[M+CH3COO]-	593.11815	222.7
[M+Na-2H]-	555.07897	220.0
[M]+	534.10375	218.6
[M]-	534.10485	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.11158

217.5

[M+Na]+

557.09352

225.6

[M-H]-

533.09702

220.2

[M+NH4]+

552.13812

223.4

[M+K]+

573.06746

218.1

[M+H-H2O]+

517.10156

210.0

[M+HCOO]-

579.10250

218.2

[M+CH3COO]-

593.11815

222.7

[M+Na-2H]-

555.07897

220.0

[M]+

534.10375

218.6

[M]-

534.10485

218.6

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

N-{3-[(4ar,7as)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a,5,6,7,7a-hexahydro-1h-cyclopenta[b]pyridin-3-yl]-1,1-dioxido-2h-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe