CID 6442488

2-((5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)amino)butanoic acid

Structural Information

Molecular Formula
C16H17NO5
SMILES
CCC(C(=O)O)NC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C16H17NO5/c1-2-12(16(19)20)17-15(18)6-4-3-5-11-7-8-13-14(9-11)22-10-21-13/h3-9,12H,2,10H2,1H3,(H,17,18)(H,19,20)/b5-3+,6-4+
InChIKey
PGJSRHQQPJGOAT-GGWOSOGESA-N
Compound name
2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1107 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11798 171.4
[M+Na]+ 326.09992 178.8
[M+NH4]+ 321.14452 175.8
[M+K]+ 342.07386 177.3
[M-H]- 302.10342 172.7
[M+Na-2H]- 324.08537 171.0
[M]+ 303.11015 172.2
[M]- 303.11125 172.2
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.