CID 6483287

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

Structural Information

Molecular Formula
C41H37N7O5S
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=CC=C(C=C7)O)C(=O)O)C8=CSC=C8
InChI
InChI=1S/C41H37N7O5S/c49-32-12-6-25(7-13-32)20-36(41(51)52)43-40(50)28-10-16-34(29-18-19-54-24-29)30(21-28)23-53-33-14-8-26(9-15-33)39-42-35-22-27(38-44-46-47-45-38)11-17-37(35)48(39)31-4-2-1-3-5-31/h6-19,21-22,24,31,36,49H,1-5,20,23H2,(H,43,50)(H,51,52)(H,44,45,46,47)
InChIKey
HPTSXELFYYUWOZ-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-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.2577 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.26498 241.9
[M+Na]+ 762.24692 243.3
[M-H]- 738.25042 255.5
[M+NH4]+ 757.29152 234.3
[M+K]+ 778.22086 237.1
[M+H-H2O]+ 722.25496 231.9
[M+HCOO]- 784.25590 247.0
[M+CH3COO]- 798.27155 243.9
[M+Na-2H]- 760.23237 235.7
[M]+ 739.25715 243.3
[M]- 739.25825 243.3
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.