CID 3059731

2-methyl-2-(isopropylindan-5-yl)acetic acid (m-trifluoromethylphenyl)piperazinoethyl ester

Structural Information

Molecular Formula
C28H35F3N2O2
SMILES
CC(C)C1CC2=C(C1)C=C(C=C2)C(C)C(=O)OCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C28H35F3N2O2/c1-19(2)23-16-22-8-7-21(15-24(22)17-23)20(3)27(34)35-14-13-32-9-11-33(12-10-32)26-6-4-5-25(18-26)28(29,30)31/h4-8,15,18-20,23H,9-14,16-17H2,1-3H3
InChIKey
JMIFDNKHWDYVLA-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-(2-propan-2-yl-2,3-dihydro-1H-inden-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.26508 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.27236 222.5
[M+Na]+ 511.25430 224.6
[M-H]- 487.25780 224.6
[M+NH4]+ 506.29890 229.0
[M+K]+ 527.22824 218.3
[M+H-H2O]+ 471.26234 209.2
[M+HCOO]- 533.26328 227.9
[M+CH3COO]- 547.27893 240.9
[M+Na-2H]- 509.23975 214.6
[M]+ 488.26453 216.4
[M]- 488.26563 216.4
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.