CID 118753496

Chembl3542390

Structural Information

Molecular Formula
C20H22F3NO3
SMILES
COC1=C(C=C2[C@@H](NC[C@H](C2=C1)O)CCC3=CC=C(C=C3)C(F)(F)F)OC
InChI
InChI=1S/C20H22F3NO3/c1-26-18-9-14-15(10-19(18)27-2)17(25)11-24-16(14)8-5-12-3-6-13(7-4-12)20(21,22)23/h3-4,6-7,9-10,16-17,24-25H,5,8,11H2,1-2H3/t16-,17+/m0/s1
InChIKey
NLVAXLHFIPVIGH-DLBZAZTESA-N
Compound name
(1S,4S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.15518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16246 191.9
[M+Na]+ 404.14440 201.4
[M+NH4]+ 399.18900 196.1
[M+K]+ 420.11834 195.2
[M-H]- 380.14790 189.9
[M+Na-2H]- 402.12985 194.3
[M]+ 381.15463 192.4
[M]- 381.15573 192.4
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

No patent data available for this compound.