CID 4123958

2-benzyl 4-ethyl 5-formyl-3-methyl-1h-pyrrole-2,4-dicarboxylate

Structural Information

Molecular Formula
C17H17NO5
SMILES
CCOC(=O)C1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C=O
InChI
InChI=1S/C17H17NO5/c1-3-22-16(20)14-11(2)15(18-13(14)9-19)17(21)23-10-12-7-5-4-6-8-12/h4-9,18H,3,10H2,1-2H3
InChIKey
QJUBKPBMUDBERC-UHFFFAOYSA-N
Compound name
2-O-benzyl 4-O-ethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1107 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 173.4
[M+Na]+ 338.09992 184.0
[M+NH4]+ 333.14452 178.0
[M+K]+ 354.07386 181.1
[M-H]- 314.10342 173.5
[M+Na-2H]- 336.08537 177.3
[M]+ 315.11015 174.5
[M]- 315.11125 174.5
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.

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No patent data available for this compound.