CID 6435490

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1107 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11798 169.7
[M+Na]+ 326.09992 177.3
[M+NH4]+ 321.14452 174.1
[M+K]+ 342.07386 176.3
[M-H]- 302.10342 170.7
[M+Na-2H]- 324.08537 169.8
[M]+ 303.11015 170.6
[M]- 303.11125 170.6
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.