CID 118753395

Chembl3542236

Structural Information

Molecular Formula
C21H23F6N3O
SMILES
CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](C2=CC=CC=C2)NCCN
InChI
InChI=1S/C21H23F6N3O/c1-30(19(31)18(29-9-8-28)15-5-3-2-4-6-15)10-7-14-11-16(20(22,23)24)13-17(12-14)21(25,26)27/h2-6,11-13,18,29H,7-10,28H2,1H3/t18-/m0/s1
InChIKey
DMZASYPWXKNYFF-SFHVURJKSA-N
Compound name
(2S)-2-(2-aminoethylamino)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.17453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.181806 203.0
[M+Na]+ 470.163748 207.1
[M-H]- 446.167254 201.8
[M+NH4]+ 465.208353 211.1
[M+K]+ 486.137688 202.2
[M+H-H2O]+ 430.171790 188.9
[M+HCOO]- 492.172731 216.5
[M+CH3COO]- 506.188381 240.8
[M+Na-2H]- 468.149196 201.1
[M]+ 447.17398142 194.5
[M]- 447.17507858 194.5
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.