CID 44588510

Chembl456384

Structural Information

Molecular Formula
C24H24N2O5
SMILES
COC1=CC=C(C=C1)CC2=NOC(=C2)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C24H24N2O5/c1-28-20-5-2-16(3-6-20)12-19-14-22(31-25-19)17-8-10-26(11-9-17)24(27)18-4-7-21-23(13-18)30-15-29-21/h2-7,13-14,17H,8-12,15H2,1H3
InChIKey
YIMNGHGOUXRLMB-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-[4-[3-[(4-methoxyphenyl)methyl]-1,2-oxazol-5-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.16852 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17580 198.5
[M+Na]+ 443.15774 203.7
[M-H]- 419.16124 211.0
[M+NH4]+ 438.20234 205.3
[M+K]+ 459.13168 202.9
[M+H-H2O]+ 403.16578 189.4
[M+HCOO]- 465.16672 212.1
[M+CH3COO]- 479.18237 207.4
[M+Na-2H]- 441.14319 195.9
[M]+ 420.16797 200.3
[M]- 420.16907 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.