CID 3070932

Endo-8-methyl-8-azabicyclo(3.2.1)oct-3-yl-1-piperazinepropanoate trihydrochloride hydrate

Structural Information

Molecular Formula
C16H29N3O2
SMILES
CN1CCN(CC1C2CC3CCC(C2)N3C)CCC(=O)O
InChI
InChI=1S/C16H29N3O2/c1-17-7-8-19(6-5-16(20)21)11-15(17)12-9-13-3-4-14(10-12)18(13)2/h12-15H,3-11H2,1-2H3,(H,20,21)
InChIKey
WHAMSQCZRONSJK-UHFFFAOYSA-N
Compound name
3-[4-methyl-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.22598 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.23326 176.5
[M+Na]+ 318.21520 179.8
[M-H]- 294.21870 175.4
[M+NH4]+ 313.25980 190.3
[M+K]+ 334.18914 175.9
[M+H-H2O]+ 278.22324 167.9
[M+HCOO]- 340.22418 184.3
[M+CH3COO]- 354.23983 203.8
[M+Na-2H]- 316.20065 173.0
[M]+ 295.22543 170.5
[M]- 295.22653 170.5
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.