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]+ 382.162456 190.0
[M+Na]+ 404.144398 196.1
[M-H]- 380.147904 189.0
[M+NH4]+ 399.189003 200.0
[M+K]+ 420.118338 190.3
[M+H-H2O]+ 364.152440 178.9
[M+HCOO]- 426.153381 199.4
[M+CH3COO]- 440.169031 215.7
[M+Na-2H]- 402.129846 190.2
[M]+ 381.15463142 185.2
[M]- 381.15572858 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.