CID 459079

1-(3-carbomethoxy-6-methoxyphenyl)-2,5-dimethyl-3-pyrrolecarboxylic acid, ethyl ester

Structural Information

Molecular Formula
C18H21NO5
SMILES
CCOC(=O)C1=C(N(C(=C1)C)C2=C(C=CC(=C2)C(=O)OC)OC)C
InChI
InChI=1S/C18H21NO5/c1-6-24-18(21)14-9-11(2)19(12(14)3)15-10-13(17(20)23-5)7-8-16(15)22-4/h7-10H,6H2,1-5H3
InChIKey
JBSPWGVUDQZDQV-UHFFFAOYSA-N
Compound name
ethyl 1-(2-methoxy-5-methoxycarbonylphenyl)-2,5-dimethylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.14197 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14925 175.3
[M+Na]+ 354.13119 184.2
[M-H]- 330.13469 181.8
[M+NH4]+ 349.17579 190.3
[M+K]+ 370.10513 182.4
[M+H-H2O]+ 314.13923 167.7
[M+HCOO]- 376.14017 197.2
[M+CH3COO]- 390.15582 211.5
[M+Na-2H]- 352.11664 173.3
[M]+ 331.14142 183.5
[M]- 331.14252 183.5
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.

Patent stripe

No patent data available for this compound.