CID 71458

Ontazolast

Structural Information

Molecular Formula
C21H25N3O
SMILES
CC1=CC2=C(C=C1)OC(=N2)N[C@@H](CC3CCCCC3)C4=CC=CC=N4
InChI
InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)/t18-/m0/s1
InChIKey
RVXKHAITGKBBAC-SFHVURJKSA-N
Compound name
N-[(1S)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

3935
Patents

335.19977 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.207046 180.2
[M+Na]+ 358.188988 185.0
[M-H]- 334.192494 187.8
[M+NH4]+ 353.233593 191.4
[M+K]+ 374.162928 180.2
[M+H-H2O]+ 318.197030 169.4
[M+HCOO]- 380.197971 197.7
[M+CH3COO]- 394.213621 189.5
[M+Na-2H]- 356.174436 183.4
[M]+ 335.19922142 178.1
[M]- 335.20031858 178.1
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