CID 5139830

Ethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrroleacetate

Structural Information

Molecular Formula
C18H21NO4
SMILES
CCOC(=O)CC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C18H21NO4/c1-4-22-16(20)10-15-12(2)17(19-13(15)3)18(21)23-11-14-8-6-5-7-9-14/h5-9,19H,4,10-11H2,1-3H3
InChIKey
MMGKDFIJODCFNG-UHFFFAOYSA-N
Compound name
benzyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

315.14706 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 174.9
[M+Na]+ 338.13628 181.7
[M-H]- 314.13978 179.2
[M+NH4]+ 333.18088 189.3
[M+K]+ 354.11022 178.3
[M+H-H2O]+ 298.14432 167.1
[M+HCOO]- 360.14526 195.1
[M+CH3COO]- 374.16091 204.4
[M+Na-2H]- 336.12173 173.5
[M]+ 315.14651 178.9
[M]- 315.14761 178.9
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

patents stripe