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

597
Patents

285.20926 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.216536 171.1
[M+Na]+ 308.198478 176.0
[M-H]- 284.201984 177.6
[M+NH4]+ 303.243083 182.3
[M+K]+ 324.172418 171.5
[M+H-H2O]+ 268.206520 162.3
[M+HCOO]- 330.207461 184.1
[M+CH3COO]- 344.223111 179.6
[M+Na-2H]- 306.183926 173.6
[M]+ 285.20871142 165.8
[M]- 285.20980858 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

patents stripe