CID 3012681

5-[3-[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C32H30N4O6
SMILES
CC(C(=O)NC1=CC=CC(=C1)C2=CC=C(O2)C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C32H30N4O6/c1-19(30(37)34-23-7-5-6-20(16-23)27-12-13-28(42-27)32(39)40)33-31(38)21-10-11-26-25(17-21)35-29(22-14-15-41-18-22)36(26)24-8-3-2-4-9-24/h5-7,10-19,24H,2-4,8-9H2,1H3,(H,33,38)(H,34,37)(H,39,40)
InChIKey
NKQCDFAIBPILDW-UHFFFAOYSA-N
Compound name
5-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.21655 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22383 226.4
[M+Na]+ 589.20577 228.3
[M-H]- 565.20927 242.0
[M+NH4]+ 584.25037 228.4
[M+K]+ 605.17971 227.3
[M+H-H2O]+ 549.21381 217.8
[M+HCOO]- 611.21475 242.4
[M+CH3COO]- 625.23040 232.8
[M+Na-2H]- 587.19122 220.6
[M]+ 566.21600 228.8
[M]- 566.21710 228.8
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.