CID 511294

Chembl106299

Structural Information

Molecular Formula
C27H35ClN2O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H35ClN2O/c1-20-5-4-6-21(2)25(20)26(31)29-17-13-27(3,14-18-29)30-15-11-23(12-16-30)19-22-7-9-24(28)10-8-22/h4-10,23H,11-19H2,1-3H3
InChIKey
CHLLENYTSNHZGS-UHFFFAOYSA-N
Compound name
[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

438.2438 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.25108 211.9
[M+Na]+ 461.23302 215.4
[M-H]- 437.23652 219.5
[M+NH4]+ 456.27762 220.5
[M+K]+ 477.20696 207.7
[M+H-H2O]+ 421.24106 199.2
[M+HCOO]- 483.24200 217.7
[M+CH3COO]- 497.25765 217.8
[M+Na-2H]- 459.21847 207.2
[M]+ 438.24325 206.8
[M]- 438.24435 206.8
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.