CID 77059004

2-((3r,4s)-3-(2-(benzyl(methyl)amino)ethyl)piperidin-4-yl)acetic acid

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CN(CC[C@H]1CNCC[C@H]1CC(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C17H26N2O2/c1-19(13-14-5-3-2-4-6-14)10-8-16-12-18-9-7-15(16)11-17(20)21/h2-6,15-16,18H,7-13H2,1H3,(H,20,21)/t15-,16-/m0/s1
InChIKey
SBTWPZMICQBWDE-HOTGVXAUSA-N
Compound name
2-[(3R,4S)-3-[2-[benzyl(methyl)amino]ethyl]piperidin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.20671 171.5
[M+Na]+ 313.18865 172.9
[M-H]- 289.19215 173.7
[M+NH4]+ 308.23325 183.9
[M+K]+ 329.16259 169.4
[M+H-H2O]+ 273.19669 162.6
[M+HCOO]- 335.19763 187.4
[M+CH3COO]- 349.21328 203.2
[M+Na-2H]- 311.17410 171.9
[M]+ 290.19888 166.6
[M]- 290.19998 166.6
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.