CID 6483225

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

Structural Information

Molecular Formula
C37H35N7O5
SMILES
CC(C(=O)O)NC(=O)C1=CC(=C(C=C1)C2=CC(=CC=C2)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C37H35N7O5/c1-22(37(47)48)38-36(46)26-12-16-31(24-6-5-9-29(45)19-24)27(18-26)21-49-30-14-10-23(11-15-30)35-39-32-20-25(34-40-42-43-41-34)13-17-33(32)44(35)28-7-3-2-4-8-28/h5-6,9-20,22,28,45H,2-4,7-8,21H2,1H3,(H,38,46)(H,47,48)(H,40,41,42,43)
InChIKey
OEWNBTANAYXJBW-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.26996 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.27724 239.4
[M+Na]+ 680.25918 239.9
[M-H]- 656.26268 248.6
[M+NH4]+ 675.30378 231.6
[M+K]+ 696.23312 232.8
[M+H-H2O]+ 640.26722 225.3
[M+HCOO]- 702.26816 245.3
[M+CH3COO]- 716.28381 240.7
[M+Na-2H]- 678.24463 234.1
[M]+ 657.26941 236.5
[M]- 657.27051 236.5
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.