CID 71300848

Mg 28249

Structural Information

Molecular Formula
C27H29F3N2O3
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C27H29F3N2O3/c1-19(20-6-7-22-17-25(34-2)9-8-21(22)16-20)26(33)35-15-14-31-10-12-32(13-11-31)24-5-3-4-23(18-24)27(28,29)30/h3-9,16-19H,10-15H2,1-2H3/t19-/m0/s1
InChIKey
DKZOXWCLNWMDHT-IBGZPJMESA-N
Compound name
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.213 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.22028 220.6
[M+Na]+ 509.20222 224.3
[M-H]- 485.20572 222.7
[M+NH4]+ 504.24682 225.1
[M+K]+ 525.17616 218.0
[M+H-H2O]+ 469.21026 205.5
[M+HCOO]- 531.21120 227.9
[M+CH3COO]- 545.22685 239.2
[M+Na-2H]- 507.18767 218.1
[M]+ 486.21245 216.5
[M]- 486.21355 216.5
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.