CID 61791

Bezitramide

Structural Information

Molecular Formula
C31H32N4O2
SMILES
CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
InChIKey
FLKWNFFCSSJANB-UHFFFAOYSA-N
Compound name
4-[4-(2-oxo-3-propanoylbenzimidazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

9755
Patents

492.25253 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.259806 227.9
[M+Na]+ 515.241748 234.6
[M-H]- 491.245254 232.5
[M+NH4]+ 510.286353 230.8
[M+K]+ 531.215688 222.7
[M+H-H2O]+ 475.249790 207.8
[M+HCOO]- 537.250731 236.4
[M+CH3COO]- 551.266381 231.3
[M+Na-2H]- 513.227196 225.1
[M]+ 492.25198142 220.6
[M]- 492.25307858 220.6
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

patents stripe