CID 135524680

1h-pyrrole-3-carboxylic acid, 5-[[5-[[(2-ethoxy-1,2-dioxoethyl)amino]methyl]-2-furanyl]methylene]-4,5-dihydro-2-methyl-4-oxo-, ethyl ester, (5z)-

Structural Information

Molecular Formula
C18H20N2O7
SMILES
CCOC(=O)C1=C(/C(=C/C2=CC=C(O2)CNC(=O)C(=O)OCC)/N=C1C)O
InChI
InChI=1S/C18H20N2O7/c1-4-25-17(23)14-10(3)20-13(15(14)21)8-11-6-7-12(27-11)9-19-16(22)18(24)26-5-2/h6-8,21H,4-5,9H2,1-3H3,(H,19,22)/b13-8-
InChIKey
BHWRBVJOQKBGEP-JYRVWZFOSA-N
Compound name
ethyl (5Z)-5-[[5-[[(2-ethoxy-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.12704 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13432 187.0
[M+Na]+ 399.11626 193.2
[M-H]- 375.11976 192.7
[M+NH4]+ 394.16086 199.0
[M+K]+ 415.09020 192.6
[M+H-H2O]+ 359.12430 180.0
[M+HCOO]- 421.12524 207.9
[M+CH3COO]- 435.14089 215.4
[M+Na-2H]- 397.10171 183.6
[M]+ 376.12649 194.0
[M]- 376.12759 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.