CID 6483246

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

Structural Information

Molecular Formula
C49H48N8O5
SMILES
CC(C)(C)OC(=O)C(CC1=CC2=CC=CC=C2N1)NC(=O)C3=CC(=C(C=C3)C4=CC(=CC=C4)O)COC5=CC=C(C=C5)C6=NC7=C(N6C8CCCCC8)C=CC(=C7)C9=NNN=N9
InChI
InChI=1S/C49H48N8O5/c1-49(2,3)62-48(60)43(28-36-25-32-10-7-8-15-41(32)50-36)52-47(59)34-18-22-40(31-11-9-14-38(58)26-31)35(24-34)29-61-39-20-16-30(17-21-39)46-51-42-27-33(45-53-55-56-54-45)19-23-44(42)57(46)37-12-5-4-6-13-37/h7-11,14-27,37,43,50,58H,4-6,12-13,28-29H2,1-3H3,(H,52,59)(H,53,54,55,56)
InChIKey
JYRLONCQFDENQV-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]-3-(1H-indol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.37476 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.38204 256.1
[M+Na]+ 851.36398 253.7
[M-H]- 827.36748 268.6
[M+NH4]+ 846.40858 243.3
[M+K]+ 867.33792 247.8
[M+H-H2O]+ 811.37202 242.8
[M+HCOO]- 873.37296 257.9
[M+CH3COO]- 887.38861 255.1
[M+Na-2H]- 849.34943 234.4
[M]+ 828.37421 255.1
[M]- 828.37531 255.1
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.