CID 631414

27226-48-8

Structural Information

Molecular Formula
C19H26N2O4
SMILES
CCOC(=O)C1=C(C(=C(N1)CC2=C(C(=C(N2)C(=O)OCC)C)C)C)C
InChI
InChI=1S/C19H26N2O4/c1-7-24-18(22)16-12(5)10(3)14(20-16)9-15-11(4)13(6)17(21-15)19(23)25-8-2/h20-21H,7-9H2,1-6H3
InChIKey
OKJWYTQBIRWUFJ-UHFFFAOYSA-N
Compound name
ethyl 5-[(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

346.18927 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.196546 183.1
[M+Na]+ 369.178488 192.2
[M-H]- 345.181994 186.3
[M+NH4]+ 364.223093 197.0
[M+K]+ 385.152428 188.1
[M+H-H2O]+ 329.186530 176.3
[M+HCOO]- 391.187471 202.3
[M+CH3COO]- 405.203121 211.4
[M+Na-2H]- 367.163936 177.4
[M]+ 346.18872142 189.5
[M]- 346.18981858 189.5
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.