CID 25099191

Aprocitentan

Structural Information

Molecular Formula
C16H14Br2N6O4S
SMILES
C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
InChI
InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
InChIKey
DKULOVKANLVDEA-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

46
References

293
Patents

543.9164 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.92368 178.5
[M+Na]+ 566.90562 173.7
[M+NH4]+ 561.95022 177.9
[M+K]+ 582.87956 179.9
[M-H]- 542.90912 179.7
[M+Na-2H]- 564.89107 181.1
[M]+ 543.91585 177.3
[M]- 543.91695 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe