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]+ 275.139016 163.8
[M+Na]+ 297.120958 167.3
[M-H]- 273.124464 165.2
[M+NH4]+ 292.165563 175.6
[M+K]+ 313.094898 164.0
[M+H-H2O]+ 257.129000 155.0
[M+HCOO]- 319.129941 177.6
[M+CH3COO]- 333.145591 195.8
[M+Na-2H]- 295.106406 163.9
[M]+ 274.13119142 158.8
[M]- 274.13228858 158.8
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.