CID 5273373

Chembl376547

Structural Information

Molecular Formula
C31H34N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N5CCOCC5)N=C2C6=COC=C6
InChI
InChI=1S/C31H34N4O5/c36-25-9-6-21(7-10-25)18-27(31(38)34-13-16-39-17-14-34)33-30(37)22-8-11-28-26(19-22)32-29(23-12-15-40-20-23)35(28)24-4-2-1-3-5-24/h6-12,15,19-20,24,27,36H,1-5,13-14,16-18H2,(H,33,37)/t27-/m0/s1
InChIKey
OJQGJTWJCPHIKW-MHZLTWQESA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-(4-hydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.2529 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.26018 223.4
[M+Na]+ 565.24212 223.0
[M-H]- 541.24562 234.8
[M+NH4]+ 560.28672 222.9
[M+K]+ 581.21606 220.2
[M+H-H2O]+ 525.25016 211.7
[M+HCOO]- 587.25110 231.5
[M+CH3COO]- 601.26675 227.4
[M+Na-2H]- 563.22757 217.0
[M]+ 542.25235 219.1
[M]- 542.25345 219.1
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.