CID 6483235

1h-indole-2-propanoic acid, a-[[[2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-3',4'-dimethoxy[1,1'-biphenyl]-4-yl]carbonyl]amino]-

Structural Information

Molecular Formula
C47H44N8O6
SMILES
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)NC(CC3=CC4=CC=CC=C4N3)C(=O)O)COC5=CC=C(C=C5)C6=NC7=C(N6C8CCCCC8)C=CC(=C7)C9=NNN=N9)OC
InChI
InChI=1S/C47H44N8O6/c1-59-42-21-16-29(25-43(42)60-2)37-19-14-32(46(56)50-40(47(57)58)26-34-23-30-8-6-7-11-38(30)48-34)22-33(37)27-61-36-17-12-28(13-18-36)45-49-39-24-31(44-51-53-54-52-44)15-20-41(39)55(45)35-9-4-3-5-10-35/h6-8,11-25,35,40,48H,3-5,9-10,26-27H2,1-2H3,(H,50,56)(H,57,58)(H,51,52,53,54)
InChIKey
MISJDVVXZJIWFG-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.3384 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.34568 251.0
[M+Na]+ 839.32762 244.8
[M-H]- 815.33112 263.8
[M+NH4]+ 834.37222 238.5
[M+K]+ 855.30156 243.9
[M+H-H2O]+ 799.33566 237.3
[M+HCOO]- 861.33660 255.0
[M+CH3COO]- 875.35225 241.5
[M+Na-2H]- 837.31307 232.3
[M]+ 816.33785 265.7
[M]- 816.33895 265.7
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.