CID 3055944

Itaconylanabasine

Structural Information

Molecular Formula
C15H18N2O3
SMILES
C=C(CC(=O)N1CCCC[C@H]1C2=CN=CC=C2)C(=O)O
InChI
InChI=1S/C15H18N2O3/c1-11(15(19)20)9-14(18)17-8-3-2-6-13(17)12-5-4-7-16-10-12/h4-5,7,10,13H,1-3,6,8-9H2,(H,19,20)/t13-/m0/s1
InChIKey
JAOCVEPNMXWSTI-ZDUSSCGKSA-N
Compound name
2-methylidene-4-oxo-4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.13174 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 164.1
[M+Na]+ 297.12096 174.1
[M+NH4]+ 292.16556 169.4
[M+K]+ 313.09490 169.6
[M-H]- 273.12446 164.5
[M+Na-2H]- 295.10641 168.4
[M]+ 274.13119 165.2
[M]- 274.13229 165.2
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.