CID 6483304

2-[[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1h-indol-6-yl]benzoyl]amino]acetic acid

Structural Information

Molecular Formula
C40H33F3N8O5
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=CC(=C8C=CNC8=C7)C(=O)C(F)(F)F
InChI
InChI=1S/C40H33F3N8O5/c41-40(42,43)36(54)31-17-25(19-32-30(31)14-15-44-32)29-12-8-24(39(55)45-20-35(52)53)16-26(29)21-56-28-10-6-22(7-11-28)38-46-33-18-23(37-47-49-50-48-37)9-13-34(33)51(38)27-4-2-1-3-5-27/h6-19,27,44H,1-5,20-21H2,(H,45,55)(H,52,53)(H,47,48,49,50)
InChIKey
RNQLBWCEZZLLER-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.2526 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.25988 248.3
[M+Na]+ 785.24182 250.1
[M-H]- 761.24532 256.0
[M+NH4]+ 780.28642 238.6
[M+K]+ 801.21576 242.5
[M+H-H2O]+ 745.24986 234.4
[M+HCOO]- 807.25080 249.7
[M+CH3COO]- 821.26645 248.4
[M+Na-2H]- 783.22727 242.2
[M]+ 762.25205 245.5
[M]- 762.25315 245.5
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.