CID 484577

Chembl111998

Structural Information

Molecular Formula
C28H36F3N3O2
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CC=C4O)C)C
InChI
InChI=1S/C28H36F3N3O2/c1-19-6-5-7-24(35)25(19)26(36)32-14-12-27(4,13-15-32)33-16-17-34(20(2)18-33)21(3)22-8-10-23(11-9-22)28(29,30)31/h5-11,20-21,35H,12-18H2,1-4H3/t20-,21-/m0/s1
InChIKey
MUZZKZIHYIHBGE-SFTDATJTSA-N
Compound name
(2-hydroxy-6-methylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

503.27597 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.28325 226.9
[M+Na]+ 526.26519 230.0
[M-H]- 502.26869 228.7
[M+NH4]+ 521.30979 230.0
[M+K]+ 542.23913 223.1
[M+H-H2O]+ 486.27323 211.9
[M+HCOO]- 548.27417 228.3
[M+CH3COO]- 562.28982 242.0
[M+Na-2H]- 524.25064 219.9
[M]+ 503.27542 216.4
[M]- 503.27652 216.4
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.