CID 44562810

Chembl475529

Structural Information

Molecular Formula
C30H31N3O4
SMILES
CC1C(N(C(C(C1=O)C)C2=CC=CC=C2OC)C(=O)CN3C=NC4=CC=CC=C43)C5=CC=CC=C5OC
InChI
InChI=1S/C30H31N3O4/c1-19-28(21-11-5-9-15-25(21)36-3)33(27(34)17-32-18-31-23-13-7-8-14-24(23)32)29(20(2)30(19)35)22-12-6-10-16-26(22)37-4/h5-16,18-20,28-29H,17H2,1-4H3
InChIKey
LCNVZXMJDOGQHW-UHFFFAOYSA-N
Compound name
1-[2-(benzimidazol-1-yl)acetyl]-2,6-bis(2-methoxyphenyl)-3,5-dimethylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.23145 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.23873 226.4
[M+Na]+ 520.22067 233.6
[M-H]- 496.22417 236.3
[M+NH4]+ 515.26527 231.3
[M+K]+ 536.19461 226.9
[M+H-H2O]+ 480.22871 213.0
[M+HCOO]- 542.22965 240.6
[M+CH3COO]- 556.24530 233.3
[M+Na-2H]- 518.20612 221.5
[M]+ 497.23090 229.7
[M]- 497.23200 229.7
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.