CID 490758

2-[[3-[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]ethyl]-1h-indol-5-yl]oxy]-2-methyl-propanoic acid

Structural Information

Molecular Formula
C32H34N4O5
SMILES
CC(C)(C(=O)O)OC1=CC2=C(C=C1)NC=C2CCNC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C32H34N4O5/c1-32(2,31(38)39)41-24-9-10-26-25(17-24)21(18-34-26)12-14-33-30(37)20-8-11-28-27(16-20)35-29(22-13-15-40-19-22)36(28)23-6-4-3-5-7-23/h8-11,13,15-19,23,34H,3-7,12,14H2,1-2H3,(H,33,37)(H,38,39)
InChIKey
GRTXBBQLJSRKNO-UHFFFAOYSA-N
Compound name
2-[[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1H-indol-5-yl]oxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2529 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.26018 226.7
[M+Na]+ 577.24212 229.8
[M-H]- 553.24562 237.0
[M+NH4]+ 572.28672 230.5
[M+K]+ 593.21606 225.9
[M+H-H2O]+ 537.25016 218.1
[M+HCOO]- 599.25110 238.4
[M+CH3COO]- 613.26675 232.3
[M+Na-2H]- 575.22757 223.0
[M]+ 554.25235 229.1
[M]- 554.25345 229.1
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.