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 190.0
[M+Na]+ 404.14440 196.1
[M-H]- 380.14790 189.0
[M+NH4]+ 399.18900 200.0
[M+K]+ 420.11834 190.3
[M+H-H2O]+ 364.15244 178.9
[M+HCOO]- 426.15338 199.4
[M+CH3COO]- 440.16903 215.7
[M+Na-2H]- 402.12985 190.2
[M]+ 381.15463 185.2
[M]- 381.15573 185.2
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.