CID 333483

Ciprefadol

Structural Information

Molecular Formula
C19H27NO
SMILES
C1CC[C@]2(CCN(C[C@@H]2C1)CC3CC3)C4=CC(=CC=C4)O
InChI
InChI=1S/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2/t17-,19-/m0/s1
InChIKey
KFIQKMINEHFZSM-HKUYNNGSSA-N
Compound name
3-[(4aR,8aR)-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

589
Patents

285.20926 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.21654 171.1
[M+Na]+ 308.19848 176.0
[M-H]- 284.20198 177.6
[M+NH4]+ 303.24308 182.3
[M+K]+ 324.17242 171.5
[M+H-H2O]+ 268.20652 162.3
[M+HCOO]- 330.20746 184.1
[M+CH3COO]- 344.22311 179.6
[M+Na-2H]- 306.18393 173.6
[M]+ 285.20871 165.8
[M]- 285.20981 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.