CID 24834847

Brn 0872105

Structural Information

Molecular Formula
C33H36N4O2
SMILES
CCC(=O)C(CCN1CCC(CC1)N2C3=CC=CC=C3N(C2=O)CCC#N)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H36N4O2/c1-2-31(38)33(26-12-5-3-6-13-26,27-14-7-4-8-15-27)20-25-35-23-18-28(19-24-35)37-30-17-10-9-16-29(30)36(32(37)39)22-11-21-34/h3-10,12-17,28H,2,11,18-20,22-25H2,1H3
InChIKey
GIDLYDYOCHTMKM-UHFFFAOYSA-N
Compound name
3-[2-oxo-3-[1-(4-oxo-3,3-diphenylhexyl)piperidin-4-yl]benzimidazol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2838 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.29108 234.5
[M+Na]+ 543.27302 240.3
[M-H]- 519.27652 238.6
[M+NH4]+ 538.31762 236.2
[M+K]+ 559.24696 228.0
[M+H-H2O]+ 503.28106 214.0
[M+HCOO]- 565.28200 242.4
[M+CH3COO]- 579.29765 237.1
[M+Na-2H]- 541.25847 230.9
[M]+ 520.28325 227.7
[M]- 520.28435 227.7
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.