CID 5273372

Chembl390501

Structural Information

Molecular Formula
C29H32N4O4
SMILES
CN(C)C(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H32N4O4/c1-32(2)29(36)25(16-19-8-11-23(34)12-9-19)31-28(35)20-10-13-26-24(17-20)30-27(21-14-15-37-18-21)33(26)22-6-4-3-5-7-22/h8-15,17-18,22,25,34H,3-7,16H2,1-2H3,(H,31,35)/t25-/m0/s1
InChIKey
WYQXKZZMLHUUDJ-VWLOTQADSA-N
Compound name
1-cyclohexyl-N-[(2S)-1-(dimethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.24237 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24965 218.7
[M+Na]+ 523.23159 220.3
[M-H]- 499.23509 230.4
[M+NH4]+ 518.27619 224.0
[M+K]+ 539.20553 217.6
[M+H-H2O]+ 483.23963 208.1
[M+HCOO]- 545.24057 234.4
[M+CH3COO]- 559.25622 225.1
[M+Na-2H]- 521.21704 214.2
[M]+ 500.24182 218.9
[M]- 500.24292 218.9
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.