CID 6483227

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]-

Structural Information

Molecular Formula
C45H40N8O5
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=CC(=CC=C9)O
InChI
InChI=1S/C45H40N8O5/c54-35-11-6-8-28(23-35)37-19-15-31(44(55)48-40(45(56)57)25-33-22-29-7-4-5-12-38(29)46-33)21-32(37)26-58-36-17-13-27(14-18-36)43-47-39-24-30(42-49-51-52-50-42)16-20-41(39)53(43)34-9-2-1-3-10-34/h4-8,11-24,34,40,46,54H,1-3,9-10,25-26H2,(H,48,55)(H,56,57)(H,49,50,51,52)
InChIKey
NWELURZGAJHZBW-UHFFFAOYSA-N
Compound name
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)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.3122 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.31948 239.7
[M+Na]+ 795.30142 238.7
[M-H]- 771.30492 251.6
[M+NH4]+ 790.34602 228.5
[M+K]+ 811.27536 231.7
[M+H-H2O]+ 755.30946 226.8
[M+HCOO]- 817.31040 243.3
[M+CH3COO]- 831.32605 239.8
[M+Na-2H]- 793.28687 223.6
[M]+ 772.31165 237.3
[M]- 772.31275 237.3
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.