CID 11604142

Chembl1835870

Structural Information

Molecular Formula
C23H29N7O
SMILES
C1CC(CCC1C2=CC=C(C=C2)NC3=NN(C(=N3)N)C4=CC=CC=N4)N5CCOCC5
InChI
InChI=1S/C23H29N7O/c24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29/h1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)
InChIKey
OYUDNKFIGXAIRZ-UHFFFAOYSA-N
Compound name
3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

419.24335 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.25063 200.5
[M+Na]+ 442.23257 202.7
[M-H]- 418.23607 208.2
[M+NH4]+ 437.27717 201.6
[M+K]+ 458.20651 195.9
[M+H-H2O]+ 402.24061 185.3
[M+HCOO]- 464.24155 211.4
[M+CH3COO]- 478.25720 205.5
[M+Na-2H]- 440.21802 199.6
[M]+ 419.24280 191.0
[M]- 419.24390 191.0
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