CID 3046825

Brn 0555452

Structural Information

Molecular Formula
C21H26N2O2
SMILES
C[C@H]1CN(CC(N1CC2=CC3=C(C=C2)OCO3)(C)C)C4=CC=CC=C4
InChI
InChI=1S/C21H26N2O2/c1-16-12-22(18-7-5-4-6-8-18)14-21(2,3)23(16)13-17-9-10-19-20(11-17)25-15-24-19/h4-11,16H,12-15H2,1-3H3/t16-/m0/s1
InChIKey
MEJPRKQWHLKYJP-INIZCTEOSA-N
Compound name
(6S)-1-(1,3-benzodioxol-5-ylmethyl)-2,2,6-trimethyl-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.19943 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20671 183.7
[M+Na]+ 361.18865 190.8
[M-H]- 337.19215 192.4
[M+NH4]+ 356.23325 196.4
[M+K]+ 377.16259 187.8
[M+H-H2O]+ 321.19669 173.6
[M+HCOO]- 383.19763 197.6
[M+CH3COO]- 397.21328 193.7
[M+Na-2H]- 359.17410 185.1
[M]+ 338.19888 183.1
[M]- 338.19998 183.1
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.