PubChemLite - Schembl13712308 (C26H24FN3O6S2)

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)C5=CCCS5(=O)=O)CC6=CC=C(C=C6)F

InChI

InChI=1S/C26H24FN3O6S2/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/h5-11,13,18,20,31H,1-4,12,14H2,(H,28,29)/t18-,20+/m1/s1

InChIKey

MASHBNJTLACFIP-QUCCMNQESA-N

Compound name

(4aR,7aS)-3-[7-(1,1-dioxo-2,3-dihydrothiophen-5-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]+	558.11638	223.0
[M+Na]+	580.09832	233.2
[M-H]-	556.10182	229.8
[M+NH4]+	575.14292	232.3
[M+K]+	596.07226	225.7
[M+H-H2O]+	540.10636	216.1
[M+HCOO]-	602.10730	224.7
[M+CH3COO]-	616.12295	229.2
[M+Na-2H]-	578.08377	220.7
[M]+	557.10855	225.0
[M]-	557.10965	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.11638

223.0

[M+Na]+

580.09832

233.2

[M-H]-

556.10182

229.8

[M+NH4]+

575.14292

232.3

[M+K]+

596.07226

225.7

[M+H-H2O]+

540.10636

216.1

[M+HCOO]-

602.10730

224.7

[M+CH3COO]-

616.12295

229.2

[M+Na-2H]-

578.08377

220.7

[M]+

557.10855

225.0

[M]-

557.10965

225.0

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

Schembl13712308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe