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 170.8
[M+Na]+ 326.09992 176.0
[M-H]- 302.10342 174.6
[M+NH4]+ 321.14452 184.6
[M+K]+ 342.07386 174.8
[M+H-H2O]+ 286.10796 165.3
[M+HCOO]- 348.10890 188.0
[M+CH3COO]- 362.12455 201.5
[M+Na-2H]- 324.08537 174.9
[M]+ 303.11015 172.7
[M]- 303.11125 172.7
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.