CID 464036

Chembl113436

Structural Information

Molecular Formula
C28H37F3N4O
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=CN=C4C)C)C
InChI
InChI=1S/C28H37F3N4O/c1-19-10-13-32-21(3)25(19)26(36)33-14-11-27(5,12-15-33)34-16-17-35(20(2)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3/t20-,22-/m0/s1
InChIKey
DTKUANPECHGGBY-UNMCSNQZSA-N
Compound name
(2,4-dimethylpyridin-3-yl)-[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
2
Annotation Hits

9
References

81
Patents

502.29193 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.29921 228.5
[M+Na]+ 525.28115 232.2
[M-H]- 501.28465 230.2
[M+NH4]+ 520.32575 230.9
[M+K]+ 541.25509 224.8
[M+H-H2O]+ 485.28919 212.2
[M+HCOO]- 547.29013 229.9
[M+CH3COO]- 561.30578 244.6
[M+Na-2H]- 523.26660 221.6
[M]+ 502.29138 218.8
[M]- 502.29248 218.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.