CID 12359489

102233-05-6

Structural Information

Molecular Formula
C21H29N3O2
SMILES
C[C@@H]1CN(C[C@@H](N1CCC2=CC(=C(C=C2)OC)OC)C)C3=CC=CC=N3
InChI
InChI=1S/C21H29N3O2/c1-16-14-23(21-7-5-6-11-22-21)15-17(2)24(16)12-10-18-8-9-19(25-3)20(13-18)26-4/h5-9,11,13,16-17H,10,12,14-15H2,1-4H3/t16-,17+
InChIKey
IDNTZDUJFHUKQQ-CALCHBBNSA-N
Compound name
(2S,6R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.22598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.23326 191.2
[M+Na]+ 378.21520 197.3
[M-H]- 354.21870 196.1
[M+NH4]+ 373.25980 199.8
[M+K]+ 394.18914 192.1
[M+H-H2O]+ 338.22324 179.0
[M+HCOO]- 400.22418 206.2
[M+CH3COO]- 414.23983 217.7
[M+Na-2H]- 376.20065 191.1
[M]+ 355.22543 191.8
[M]- 355.22653 191.8
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.