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]+ 448.18181 203.0
[M+Na]+ 470.16375 207.1
[M-H]- 446.16725 201.8
[M+NH4]+ 465.20835 211.1
[M+K]+ 486.13769 202.2
[M+H-H2O]+ 430.17179 188.9
[M+HCOO]- 492.17273 216.5
[M+CH3COO]- 506.18838 240.8
[M+Na-2H]- 468.14920 201.1
[M]+ 447.17398 194.5
[M]- 447.17508 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.