CID 71661248

Tas-303

Structural Information

Molecular Formula
C22H27NO3
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCNCC3
InChI
InChI=1S/C22H27NO3/c1-2-17-25-22(18-9-5-3-6-10-18,19-11-7-4-8-12-19)21(24)26-20-13-15-23-16-14-20/h3-12,20,23H,2,13-17H2,1H3/i1D3,2D2,17D2
InChIKey
FMRVAGKPRZLTRG-KORWVGAPSA-N
Compound name
piperidin-4-yl 2-(1,1,2,2,3,3,3-heptadeuteriopropoxy)-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

31
Patents

360.24304 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.25032 195.2
[M+Na]+ 383.23226 193.9
[M-H]- 359.23576 198.8
[M+NH4]+ 378.27686 203.1
[M+K]+ 399.20620 190.0
[M+H-H2O]+ 343.24030 183.9
[M+HCOO]- 405.24124 205.3
[M+CH3COO]- 419.25689 211.8
[M+Na-2H]- 381.21771 202.2
[M]+ 360.24249 191.1
[M]- 360.24359 191.1
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