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 172.4
[M+Na]+ 326.09992 176.9
[M-H]- 302.10342 176.0
[M+NH4]+ 321.14452 186.1
[M+K]+ 342.07386 175.7
[M+H-H2O]+ 286.10796 166.2
[M+HCOO]- 348.10890 190.2
[M+CH3COO]- 362.12455 202.1
[M+Na-2H]- 324.08537 174.1
[M]+ 303.11015 174.1
[M]- 303.11125 174.1
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.