CID 118753412

Chembl3542258

Structural Information

Molecular Formula
C20H22F3NO3
SMILES
COC1=C(C=C2[C@@H](NCCC2=C1)CC(C3=CC=C(C=C3)C(F)(F)F)O)OC
InChI
InChI=1S/C20H22F3NO3/c1-26-18-9-13-7-8-24-16(15(13)10-19(18)27-2)11-17(25)12-3-5-14(6-4-12)20(21,22)23/h3-6,9-10,16-17,24-25H,7-8,11H2,1-2H3/t16-,17?/m0/s1
InChIKey
CJZHQFCDBGCSGH-BHWOMJMDSA-N
Compound name
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
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 190.6
[M+Na]+ 404.14440 199.4
[M+NH4]+ 399.18900 194.7
[M+K]+ 420.11834 193.8
[M-H]- 380.14790 188.3
[M+Na-2H]- 402.12985 193.0
[M]+ 381.15463 190.9
[M]- 381.15573 190.9
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.