PubChemLite - Setipafant (C26H23ClN6O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC=C(C=C5)OC)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C26H23ClN6O2S/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(34)29-16-7-9-17(35-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,34)

InChIKey

DDJKTQDAEYPACV-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-(4-methoxyphenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide

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]+	519.13643	224.3
[M+Na]+	541.11837	236.0
[M-H]-	517.12187	233.3
[M+NH4]+	536.16297	232.0
[M+K]+	557.09231	231.8
[M+H-H2O]+	501.12641	213.3
[M+HCOO]-	563.12735	230.6
[M+CH3COO]-	577.14300	231.6
[M+Na-2H]-	539.10382	222.0
[M]+	518.12860	229.0
[M]-	518.12970	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.13643

224.3

[M+Na]+

541.11837

236.0

[M-H]-

517.12187

233.3

[M+NH4]+

536.16297

232.0

[M+K]+

557.09231

231.8

[M+H-H2O]+

501.12641

213.3

[M+HCOO]-

563.12735

230.6

[M+CH3COO]-

577.14300

231.6

[M+Na-2H]-

539.10382

222.0

[M]+

518.12860

229.0

[M]-

518.12970

229.0

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

Setipafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe