PubChemLite - Rocepafant (C26H23ClN6OS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23ClN6OS2/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(35)29-16-7-9-17(34-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,35)

InChIKey

WBGAFGNZNGJVNW-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-carbothioamide

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]+	535.11358	223.1
[M+Na]+	557.09552	237.1
[M+NH4]+	552.14012	230.1
[M+K]+	573.06946	228.7
[M-H]-	533.09902	228.5
[M+Na-2H]-	555.08097	228.3
[M]+	534.10575	227.9
[M]-	534.10685	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.11358

223.1

[M+Na]+

557.09552

237.1

[M+NH4]+

552.14012

230.1

[M+K]+

573.06946

228.7

[M-H]-

533.09902

228.5

[M+Na-2H]-

555.08097

228.3

[M]+

534.10575

227.9

[M]-

534.10685

227.9

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

Rocepafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe