CID 57990

Brn 0869542

Structural Information

Molecular Formula
C29H30N4O2
SMILES
C1CN(CCC1N2C3=CC=CC=C3N(C2=O)CO)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H30N4O2/c30-21-29(23-9-3-1-4-10-23,24-11-5-2-6-12-24)17-20-31-18-15-25(16-19-31)33-27-14-8-7-13-26(27)32(22-34)28(33)35/h1-14,25,34H,15-20,22H2
InChIKey
HLBZVDQDHZUVOU-UHFFFAOYSA-N
Compound name
4-[4-[3-(hydroxymethyl)-2-oxobenzimidazol-1-yl]piperidin-1-yl]-2,2-diphenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.23688 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.24416 219.6
[M+Na]+ 489.22610 226.9
[M-H]- 465.22960 223.3
[M+NH4]+ 484.27070 223.1
[M+K]+ 505.20004 214.7
[M+H-H2O]+ 449.23414 200.1
[M+HCOO]- 511.23508 228.3
[M+CH3COO]- 525.25073 223.5
[M+Na-2H]- 487.21155 218.5
[M]+ 466.23633 211.5
[M]- 466.23743 211.5
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.