CID 6483298

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

Structural Information

Molecular Formula
C45H45N7O5S
SMILES
CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC(=C(C=C2)C3=CSC=C3)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C45H45N7O5S/c1-45(2,3)57-44(55)39(23-28-9-15-35(53)16-10-28)47-43(54)31-13-19-37(32-21-22-58-27-32)33(24-31)26-56-36-17-11-29(12-18-36)42-46-38-25-30(41-48-50-51-49-41)14-20-40(38)52(42)34-7-5-4-6-8-34/h9-22,24-25,27,34,39,53H,4-8,23,26H2,1-3H3,(H,47,54)(H,48,49,50,51)
InChIKey
PLWFPEIZQBTLNK-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.3203 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.32758 258.7
[M+Na]+ 818.30952 258.8
[M-H]- 794.31302 272.9
[M+NH4]+ 813.35412 249.5
[M+K]+ 834.28346 253.7
[M+H-H2O]+ 778.31756 248.3
[M+HCOO]- 840.31850 262.2
[M+CH3COO]- 854.33415 259.6
[M+Na-2H]- 816.29497 252.5
[M]+ 795.31975 261.6
[M]- 795.32085 261.6
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.