CID 6483228

3-[[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
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)NCCC(=O)O)C7=CC(=CC=C7)O
InChI
InChI=1S/C37H35N7O5/c45-29-8-4-5-24(20-29)31-15-11-26(37(48)38-18-17-34(46)47)19-27(31)22-49-30-13-9-23(10-14-30)36-39-32-21-25(35-40-42-43-41-35)12-16-33(32)44(36)28-6-2-1-3-7-28/h4-5,8-16,19-21,28,45H,1-3,6-7,17-18,22H2,(H,38,48)(H,46,47)(H,40,41,42,43)
InChIKey
LJEHZCFDHFOGNG-UHFFFAOYSA-N
Compound name
3-[[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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.27724 240.4
[M+Na]+ 680.25918 241.3
[M-H]- 656.26268 249.4
[M+NH4]+ 675.30378 232.7
[M+K]+ 696.23312 233.4
[M+H-H2O]+ 640.26722 225.8
[M+HCOO]- 702.26816 247.1
[M+CH3COO]- 716.28381 241.7
[M+Na-2H]- 678.24463 235.8
[M]+ 657.26941 237.8
[M]- 657.27051 237.8
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.