CID 129734673

1-(3-acetylphenyl)-3-[(1r)-2-[[(3s)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

Structural Information

Molecular Formula
C28H36FN3O2
SMILES
CC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2CCCCC2CN3CCC[C@H](C3)CC4=CC=C(C=C4)F
InChI
InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24?,27+/m0/s1
InChIKey
ASRDPULQBHFPGU-RJCBHOSBSA-N
Compound name
1-(3-acetylphenyl)-3-[(1R)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.27914 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.28642 215.7
[M+Na]+ 488.26836 214.2
[M-H]- 464.27186 222.5
[M+NH4]+ 483.31296 220.2
[M+K]+ 504.24230 207.9
[M+H-H2O]+ 448.27640 202.1
[M+HCOO]- 510.27734 227.3
[M+CH3COO]- 524.29299 240.9
[M+Na-2H]- 486.25381 210.7
[M]+ 465.27859 205.3
[M]- 465.27969 205.3
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.