CID 11548108

Schembl14529000

Structural Information

Molecular Formula
C27H36F3N5O2
SMILES
C[C@H]1CN(CCN1[C@@H](CO)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C
InChI
InChI=1S/C27H36F3N5O2/c1-18-15-34(13-14-35(18)23(16-36)21-5-7-22(8-6-21)27(28,29)30)26(4)9-11-33(12-10-26)25(37)24-19(2)31-17-32-20(24)3/h5-8,17-18,23,36H,9-16H2,1-4H3/t18-,23-/m0/s1
InChIKey
KKISTQPVRGXETN-MBSDFSHPSA-N
Compound name
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

519.2821 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28938 231.7
[M+Na]+ 542.27132 235.2
[M-H]- 518.27482 231.1
[M+NH4]+ 537.31592 231.3
[M+K]+ 558.24526 227.7
[M+H-H2O]+ 502.27936 215.4
[M+HCOO]- 564.28030 230.8
[M+CH3COO]- 578.29595 244.3
[M+Na-2H]- 540.25677 225.4
[M]+ 519.28155 222.0
[M]- 519.28265 222.0
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.