PubChemLite - Chembl515273 (C26H29FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCCCCC4N(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C26H29FN4O6S2/c1-38(34,35)29-18-12-13-20-22(14-18)39(36,37)30-25(28-20)23-24(32)19-6-4-2-3-5-7-21(19)31(26(23)33)15-16-8-10-17(27)11-9-16/h8-14,19,21,29,32H,2-7,15H2,1H3,(H,28,30)

InChIKey

ZCUIZJVMDINRRB-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[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]+	577.15853	200.6
[M+Na]+	599.14047	204.4
[M-H]-	575.14397	201.1
[M+NH4]+	594.18507	201.5
[M+K]+	615.11441	201.5
[M+H-H2O]+	559.14851	194.8
[M+HCOO]-	621.14945	198.9
[M+CH3COO]-	635.16510	200.5
[M+Na-2H]-	597.12592	198.5
[M]+	576.15070	199.1
[M]-	576.15180	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.15853

200.6

[M+Na]+

599.14047

204.4

[M-H]-

575.14397

201.1

[M+NH4]+

594.18507

201.5

[M+K]+

615.11441

201.5

[M+H-H2O]+

559.14851

194.8

[M+HCOO]-

621.14945

198.9

[M+CH3COO]-

635.16510

200.5

[M+Na-2H]-

597.12592

198.5

[M]+

576.15070

199.1

[M]-

576.15180

199.1

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

Chembl515273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe