PubChemLite - Schembl13712309 (C26H26FN3O6S2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2[C@H](C1)N(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)C5CCCS5(=O)=O)CC6=CC=C(C=C6)F

InChI

InChI=1S/C26H26FN3O6S2/c27-17-9-6-15(7-10-17)14-30-20-4-1-3-18(20)24(31)23(26(30)32)25-28-19-11-8-16(13-22(19)38(35,36)29-25)21-5-2-12-37(21,33)34/h6-11,13,18,20-21,31H,1-5,12,14H2,(H,28,29)/t18-,20+,21?/m1/s1

InChIKey

PQKANSGZOXCYPS-LGWYJFNUSA-N

Compound name

(4aR,7aS)-3-[7-(1,1-dioxothiolan-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-1-[(4-fluorophenyl)methyl]-4-hydroxy-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one

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]+	560.13198	223.2
[M+Na]+	582.11392	232.5
[M-H]-	558.11742	229.5
[M+NH4]+	577.15852	232.4
[M+K]+	598.08786	225.2
[M+H-H2O]+	542.12196	216.5
[M+HCOO]-	604.12290	223.6
[M+CH3COO]-	618.13855	228.9
[M+Na-2H]-	580.09937	220.2
[M]+	559.12415	224.0
[M]-	559.12525	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.13198

223.2

[M+Na]+

582.11392

232.5

[M-H]-

558.11742

229.5

[M+NH4]+

577.15852

232.4

[M+K]+

598.08786

225.2

[M+H-H2O]+

542.12196

216.5

[M+HCOO]-

604.12290

223.6

[M+CH3COO]-

618.13855

228.9

[M+Na-2H]-

580.09937

220.2

[M]+

559.12415

224.0

[M]-

559.12525

224.0

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

Schembl13712309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe