CID 44150874

N-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-l-aspartic acid

Structural Information

Molecular Formula
C16H15NO7
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C16H15NO7/c18-14(17-11(16(21)22)8-15(19)20)4-2-1-3-10-5-6-12-13(7-10)24-9-23-12/h1-7,11H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/b3-1+,4-2+/t11-/m0/s1
InChIKey
FQODVQZVCWNUFB-FDQVAWRBSA-N
Compound name
(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.08484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09212 176.2
[M+Na]+ 356.07406 179.7
[M-H]- 332.07756 178.4
[M+NH4]+ 351.11866 187.3
[M+K]+ 372.04800 179.0
[M+H-H2O]+ 316.08210 169.9
[M+HCOO]- 378.08304 191.9
[M+CH3COO]- 392.09869 204.9
[M+Na-2H]- 354.05951 176.7
[M]+ 333.08429 177.6
[M]- 333.08539 177.6
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.