CID 6483288

1h-indole-2-propanoic acid, a-[[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4-(3-thienyl)benzoyl]amino]-

Structural Information

Molecular Formula
C43H38N8O4S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)NC(CC7=CC8=CC=CC=C8N7)C(=O)O)C9=CSC=C9
InChI
InChI=1S/C43H38N8O4S/c52-42(46-38(43(53)54)23-32-21-27-6-4-5-9-36(27)44-32)29-12-16-35(30-18-19-56-25-30)31(20-29)24-55-34-14-10-26(11-15-34)41-45-37-22-28(40-47-49-50-48-40)13-17-39(37)51(41)33-7-2-1-3-8-33/h4-6,9-22,25,33,38,44H,1-3,7-8,23-24H2,(H,46,52)(H,53,54)(H,47,48,49,50)
InChIKey
YAGNUIOBTALEAW-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.2737 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.28098 234.6
[M+Na]+ 785.26292 237.3
[M-H]- 761.26642 249.7
[M+NH4]+ 780.30752 228.4
[M+K]+ 801.23686 231.4
[M+H-H2O]+ 745.27096 226.8
[M+HCOO]- 807.27190 240.3
[M+CH3COO]- 821.28755 237.5
[M+Na-2H]- 783.24837 227.9
[M]+ 762.27315 237.6
[M]- 762.27425 237.6
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.