CID 3008915

Chembl59492

Structural Information

Molecular Formula
C27H37N3O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)NCC4=CC=CC=C4
InChI
InChI=1S/C27H37N3O/c1-21-8-7-9-22(2)25(21)26(31)29-18-14-27(3,15-19-29)30-16-12-24(13-17-30)28-20-23-10-5-4-6-11-23/h4-11,24,28H,12-20H2,1-3H3
InChIKey
TXJVJGOVBNVZNM-UHFFFAOYSA-N
Compound name
[4-[4-(benzylamino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.29367 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.30095 208.5
[M+Na]+ 442.28289 209.5
[M-H]- 418.28639 215.9
[M+NH4]+ 437.32749 216.3
[M+K]+ 458.25683 203.1
[M+H-H2O]+ 402.29093 195.3
[M+HCOO]- 464.29187 219.9
[M+CH3COO]- 478.30752 213.9
[M+Na-2H]- 440.26834 205.8
[M]+ 419.29312 200.0
[M]- 419.29422 200.0
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.