CID 3012655

1-cyclohexyl-2-(3-furyl)-n-((1r)-1-methyl-2-oxo-2-{[4-(5-oxo-2,5-dihydrofuran-3-yl)phenyl]amino}ethyl)-1h-benzimidazole-5-carboxamide

Structural Information

Molecular Formula
C31H30N4O5
SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)C2=CC(=O)OC2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C31H30N4O5/c1-19(30(37)33-24-10-7-20(8-11-24)23-16-28(36)40-18-23)32-31(38)21-9-12-27-26(15-21)34-29(22-13-14-39-17-22)35(27)25-5-3-2-4-6-25/h7-17,19,25H,2-6,18H2,1H3,(H,32,38)(H,33,37)/t19-/m1/s1
InChIKey
OTRQRUSVODODOX-LJQANCHMSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-oxo-1-[4-(5-oxo-2H-furan-3-yl)anilino]propan-2-yl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2216 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 222.5
[M+Na]+ 561.21082 224.4
[M-H]- 537.21432 238.5
[M+NH4]+ 556.25542 226.4
[M+K]+ 577.18476 222.5
[M+H-H2O]+ 521.21886 213.5
[M+HCOO]- 583.21980 238.4
[M+CH3COO]- 597.23545 229.2
[M+Na-2H]- 559.19627 216.1
[M]+ 538.22105 222.8
[M]- 538.22215 222.8
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.