CID 46886339

Chembl1093853

Structural Information

Molecular Formula
C26H26F3N3O
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(N2C45CC6CC(C4)CC(C6)C5)C=CC(=C3)C(F)(F)F
InChI
InChI=1S/C26H26F3N3O/c1-15(33)30-21-5-2-19(3-6-21)24-31-22-11-20(26(27,28)29)4-7-23(22)32(24)25-12-16-8-17(13-25)10-18(9-16)14-25/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,30,33)
InChIKey
IOFNRVPPUGHAEH-UHFFFAOYSA-N
Compound name
N-[4-[1-(1-adamantyl)-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.2028 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.21008 203.9
[M+Na]+ 476.19202 207.2
[M-H]- 452.19552 200.2
[M+NH4]+ 471.23662 218.8
[M+K]+ 492.16596 199.6
[M+H-H2O]+ 436.20006 189.6
[M+HCOO]- 498.20100 204.0
[M+CH3COO]- 512.21665 207.7
[M+Na-2H]- 474.17747 208.8
[M]+ 453.20225 201.9
[M]- 453.20335 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.