CID 6483301

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

Structural Information

Molecular Formula
C34H31N7O4S
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)NCC(=O)O)C7=CSC=C7
InChI
InChI=1S/C34H31N7O4S/c42-31(43)18-35-34(44)23-8-12-28(24-14-15-46-20-24)25(16-23)19-45-27-10-6-21(7-11-27)33-36-29-17-22(32-37-39-40-38-32)9-13-30(29)41(33)26-4-2-1-3-5-26/h6-17,20,26H,1-5,18-19H2,(H,35,44)(H,42,43)(H,37,38,39,40)
InChIKey
PLFSHMIYFFTNIO-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.2158 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.22308 231.2
[M+Na]+ 656.20502 236.0
[M-H]- 632.20852 243.5
[M+NH4]+ 651.24962 229.0
[M+K]+ 672.17896 228.8
[M+H-H2O]+ 616.21306 221.2
[M+HCOO]- 678.21400 239.8
[M+CH3COO]- 692.22965 235.6
[M+Na-2H]- 654.19047 225.6
[M]+ 633.21525 233.6
[M]- 633.21635 233.6
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.