CID 657077

[4-(3-aminomethyl-phenyl)-piperidin-1-yl]-(5-phenethyl- pyridin-3-yl)-methanone

Structural Information

Molecular Formula
C26H29N3O
SMILES
C1CN(CCC1C2=CC=CC(=C2)CN)C(=O)C3=CN=CC(=C3)CCC4=CC=CC=C4
InChI
InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
InChIKey
CCLHROFBSWWOQO-UHFFFAOYSA-N
Compound name
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-(2-phenylethyl)pyridin-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

399.23105 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.23833 201.1
[M+Na]+ 422.22027 203.6
[M-H]- 398.22377 208.7
[M+NH4]+ 417.26487 207.3
[M+K]+ 438.19421 195.9
[M+H-H2O]+ 382.22831 187.9
[M+HCOO]- 444.22925 216.4
[M+CH3COO]- 458.24490 207.5
[M+Na-2H]- 420.20572 200.9
[M]+ 399.23050 194.8
[M]- 399.23160 194.8
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

patents stripe