CID 456375

Chembl115487

Structural Information

Molecular Formula
C29H38F3N3O
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=C4C)C)C
InChI
InChI=1S/C29H38F3N3O/c1-20-7-6-8-21(2)26(20)27(36)33-15-13-28(5,14-16-33)34-17-18-35(22(3)19-34)23(4)24-9-11-25(12-10-24)29(30,31)32/h6-12,22-23H,13-19H2,1-5H3/t22-,23-/m0/s1
InChIKey
HMVJROBJYQFKLV-GOTSBHOMSA-N
Compound name
(2,6-dimethylphenyl)-[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

501.2967 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.30398 228.0
[M+Na]+ 524.28592 231.2
[M-H]- 500.28942 230.8
[M+NH4]+ 519.33052 231.8
[M+K]+ 540.25986 224.0
[M+H-H2O]+ 484.29396 212.3
[M+HCOO]- 546.29490 230.4
[M+CH3COO]- 560.31055 244.8
[M+Na-2H]- 522.27137 220.5
[M]+ 501.29615 218.0
[M]- 501.29725 218.0
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.