CID 6483270

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]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C51H52N8O6
SMILES
CC(C)(C)OC(=O)C(CC1=CC2=CC=CC=C2N1)NC(=O)C3=CC(=C(C=C3)C4=CC(=C(C=C4)OC)OC)COC5=CC=C(C=C5)C6=NC7=C(N6C8CCCCC8)C=CC(=C7)C9=NNN=N9
InChI
InChI=1S/C51H52N8O6/c1-51(2,3)65-50(61)43(29-37-26-33-11-9-10-14-41(33)52-37)54-49(60)35-17-22-40(32-19-24-45(62-4)46(28-32)63-5)36(25-35)30-64-39-20-15-31(16-21-39)48-53-42-27-34(47-55-57-58-56-47)18-23-44(42)59(48)38-12-7-6-8-13-38/h9-11,14-28,38,43,52H,6-8,12-13,29-30H2,1-5H3,(H,54,60)(H,55,56,57,58)
InChIKey
KNLBHQFBOWZKCQ-UHFFFAOYSA-N
Compound name
tert-butyl 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)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.401 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.40828 243.3
[M+Na]+ 895.39022 256.1
[M-H]- 871.39372 240.8
[M+NH4]+ 890.43482 247.4
[M+K]+ 911.36416 244.3
[M+H-H2O]+ 855.39826 253.2
[M+HCOO]- 917.39920 248.6
[M+CH3COO]- 931.41485 251.9
[M+Na-2H]- 893.37567 242.8
[M]+ 872.40045 276.8
[M]- 872.40155 276.8
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.