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]+ 377.134316 187.0
[M+Na]+ 399.116258 193.2
[M-H]- 375.119764 192.7
[M+NH4]+ 394.160863 199.0
[M+K]+ 415.090198 192.6
[M+H-H2O]+ 359.124300 180.0
[M+HCOO]- 421.125241 207.9
[M+CH3COO]- 435.140891 215.4
[M+Na-2H]- 397.101706 183.6
[M]+ 376.12649142 194.0
[M]- 376.12758858 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.