CID 118753422

Chembl3542269

Structural Information

Molecular Formula
C27H27F3N2O3
SMILES
CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)O)O
InChI
InChI=1S/C27H27F3N2O3/c1-31-26(35)25(18-5-3-2-4-6-18)32-14-13-19-15-23(33)24(34)16-21(19)22(32)12-9-17-7-10-20(11-8-17)27(28,29)30/h2-8,10-11,15-16,22,25,33-34H,9,12-14H2,1H3,(H,31,35)/t22-,25+/m0/s1
InChIKey
CKPMZERRTCMUKQ-WIOPSUGQSA-N
Compound name
(2R)-2-[(1S)-6,7-dihydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.1974 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20468 214.9
[M+Na]+ 507.18662 223.8
[M+NH4]+ 502.23122 218.2
[M+K]+ 523.16056 217.7
[M-H]- 483.19012 215.0
[M+Na-2H]- 505.17207 218.6
[M]+ 484.19685 215.8
[M]- 484.19795 215.8
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.