CID 6483303

3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-n,n-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1h-indol-6-yl]benzamide

Structural Information

Molecular Formula
C40H35F3N8O3
SMILES
CN(C)C(=O)C1=CC(=C(C=C1)C2=CC(=C3C=CNC3=C2)C(=O)C(F)(F)F)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C40H35F3N8O3/c1-50(2)39(53)25-10-14-30(26-19-32(36(52)40(41,42)43)31-16-17-44-33(31)21-26)27(18-25)22-54-29-12-8-23(9-13-29)38-45-34-20-24(37-46-48-49-47-37)11-15-35(34)51(38)28-6-4-3-5-7-28/h8-21,28,44H,3-7,22H2,1-2H3,(H,46,47,48,49)
InChIKey
SMKNNGMFIYVIIT-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.27844 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.28572 252.4
[M+Na]+ 755.26766 255.9
[M-H]- 731.27116 261.8
[M+NH4]+ 750.31226 245.2
[M+K]+ 771.24160 247.1
[M+H-H2O]+ 715.27570 237.0
[M+HCOO]- 777.27664 255.9
[M+CH3COO]- 791.29229 253.5
[M+Na-2H]- 753.25311 244.8
[M]+ 732.27789 250.6
[M]- 732.27899 250.6
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.