CID 3073076

145815-96-9

Structural Information

Molecular Formula
C28H29N3O2
SMILES
C1CN(CCC1CCC2=NOC3=C2C=CC(=C3)NC(=O)C4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C28H29N3O2/c32-28(23-9-5-2-6-10-23)29-24-12-13-25-26(30-33-27(25)19-24)14-11-21-15-17-31(18-16-21)20-22-7-3-1-4-8-22/h1-10,12-13,19,21H,11,14-18,20H2,(H,29,32)
InChIKey
WNUCJMMTJRRQRG-UHFFFAOYSA-N
Compound name
N-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

439.22598 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.23326 207.6
[M+Na]+ 462.21520 211.3
[M-H]- 438.21870 217.8
[M+NH4]+ 457.25980 213.7
[M+K]+ 478.18914 204.8
[M+H-H2O]+ 422.22324 194.7
[M+HCOO]- 484.22418 223.9
[M+CH3COO]- 498.23983 214.7
[M+Na-2H]- 460.20065 208.4
[M]+ 439.22543 205.8
[M]- 439.22653 205.8
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