CID 5279707

3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4-methyl-benzimidazol-2-yl]amino]-1-piperidyl]propyl 2-phenylacetate

Structural Information

Molecular Formula
C31H37N5O3
SMILES
CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCCOC(=O)CC4=CC=CC=C4)CC5=C(C=CC(=N5)C)O
InChI
InChI=1S/C31H37N5O3/c1-22-8-6-11-27-30(22)34-31(36(27)21-26-28(37)13-12-23(2)32-26)33-25-14-17-35(18-15-25)16-7-19-39-29(38)20-24-9-4-3-5-10-24/h3-6,8-13,25,37H,7,14-21H2,1-2H3,(H,33,34)
InChIKey
IINDPVRHLWCPTH-UHFFFAOYSA-N
Compound name
3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propyl 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2896 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.29688 231.6
[M+Na]+ 550.27882 235.2
[M-H]- 526.28232 237.9
[M+NH4]+ 545.32342 232.5
[M+K]+ 566.25276 227.0
[M+H-H2O]+ 510.28686 217.2
[M+HCOO]- 572.28780 243.5
[M+CH3COO]- 586.30345 235.8
[M+Na-2H]- 548.26427 228.7
[M]+ 527.28905 231.9
[M]- 527.29015 231.9
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.