PubChemLite - Chembl578460 (C23H25FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CC(=C(C(=O)N1CC2=CC=C(C=C2)F)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C23H25FN4O6S2/c1-13(2)18-11-19(29)21(23(30)28(18)12-14-4-6-15(24)7-5-14)22-25-17-9-8-16(26-35(3,31)32)10-20(17)36(33,34)27-22/h4-10,13,18,26,29H,11-12H2,1-3H3,(H,25,27)/t18-/m1/s1

InChIKey

HQQSABLORBVNSD-GOSISDBHSA-N

Compound name

N-[3-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-propan-2-yl-2,3-dihydropyridin-5-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]+	537.12721	217.7
[M+Na]+	559.10915	224.7
[M-H]-	535.11265	219.2
[M+NH4]+	554.15375	220.5
[M+K]+	575.08309	217.1
[M+H-H2O]+	519.11719	208.6
[M+HCOO]-	581.11813	217.8
[M+CH3COO]-	595.13378	243.2
[M+Na-2H]-	557.09460	219.5
[M]+	536.11938	218.9
[M]-	536.12048	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.12721

217.7

[M+Na]+

559.10915

224.7

[M-H]-

535.11265

219.2

[M+NH4]+

554.15375

220.5

[M+K]+

575.08309

217.1

[M+H-H2O]+

519.11719

208.6

[M+HCOO]-

581.11813

217.8

[M+CH3COO]-

595.13378

243.2

[M+Na-2H]-

557.09460

219.5

[M]+

536.11938

218.9

[M]-

536.12048

218.9

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

Chembl578460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe