CID 44150375

N-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)alanine

Structural Information

Molecular Formula
C15H15NO5
SMILES
C[C@@H](C(=O)O)NC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C15H15NO5/c1-10(15(18)19)16-14(17)5-3-2-4-11-6-7-12-13(8-11)21-9-20-12/h2-8,10H,9H2,1H3,(H,16,17)(H,18,19)/b4-2+,5-3+/t10-/m0/s1
InChIKey
HZTAUZSFIXBDDW-YZIRDXSFSA-N
Compound name
(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.09503 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.10231 166.9
[M+Na]+ 312.08425 174.6
[M+NH4]+ 307.12885 171.5
[M+K]+ 328.05819 173.3
[M-H]- 288.08775 168.2
[M+Na-2H]- 310.06970 166.8
[M]+ 289.09448 167.8
[M]- 289.09558 167.8
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.