CID 44588509

Chembl456383

Structural Information

Molecular Formula
C24H25N3O4
SMILES
COC1=CC=C(C=C1)CC2=CC(=NN2)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C24H25N3O4/c1-29-20-5-2-16(3-6-20)12-19-14-21(26-25-19)17-8-10-27(11-9-17)24(28)18-4-7-22-23(13-18)31-15-30-22/h2-7,13-14,17H,8-12,15H2,1H3,(H,25,26)
InChIKey
VXUKZHOHGXCCKC-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.1845 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19178 199.0
[M+Na]+ 442.17372 203.5
[M-H]- 418.17722 208.3
[M+NH4]+ 437.21832 205.1
[M+K]+ 458.14766 200.1
[M+H-H2O]+ 402.18176 188.6
[M+HCOO]- 464.18270 210.5
[M+CH3COO]- 478.19835 206.6
[M+Na-2H]- 440.15917 195.4
[M]+ 419.18395 197.6
[M]- 419.18505 197.6
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.