CID 21874557

Vipadenant

Structural Information

Molecular Formula
C16H15N7O
SMILES
CC1=C(C=CC(=C1)CN2C3=NC(=NC(=C3N=N2)C4=CC=CO4)N)N
InChI
InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
InChIKey
HQSBCDPYXDGTCL-UHFFFAOYSA-N
Compound name
3-[(4-amino-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

1313
Patents

321.13382 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14110 173.2
[M+Na]+ 344.12304 188.0
[M+NH4]+ 339.16764 179.2
[M+K]+ 360.09698 186.2
[M-H]- 320.12654 178.8
[M+Na-2H]- 342.10849 181.0
[M]+ 321.13327 176.8
[M]- 321.13437 176.8
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