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 163.8
[M+Na]+ 297.12096 167.3
[M-H]- 273.12446 165.2
[M+NH4]+ 292.16556 175.6
[M+K]+ 313.09490 164.0
[M+H-H2O]+ 257.12900 155.0
[M+HCOO]- 319.12994 177.6
[M+CH3COO]- 333.14559 195.8
[M+Na-2H]- 295.10641 163.9
[M]+ 274.13119 158.8
[M]- 274.13229 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.