CID 54176905

7kkr9u1r1y

Structural Information

Molecular Formula
C24H28F3N3O2
SMILES
CNC(=O)C1=CC2=C(C=C1)[C@@H](OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H28F3N3O2/c1-28-23(31)18-2-7-21-17(16-18)9-15-32-22(21)8-10-29-11-13-30(14-12-29)20-5-3-19(4-6-20)24(25,26)27/h2-7,16,22H,8-15H2,1H3,(H,28,31)/t22-/m0/s1
InChIKey
OZAMNAOLLOLKRG-QFIPXVFZSA-N
Compound name
(1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

447.21335 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.22063 208.7
[M+Na]+ 470.20257 217.2
[M+NH4]+ 465.24717 212.6
[M+K]+ 486.17651 210.8
[M-H]- 446.20607 210.1
[M+Na-2H]- 468.18802 211.5
[M]+ 447.21280 209.9
[M]- 447.21390 209.9
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

patents stripe