CID 229260

Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)

Structural Information

Molecular Formula
C21H30N2O4
SMILES
CCC1=C(NC(=C1C)C(=O)OCC)CC2=C(C(=C(N2)C(=O)OCC)C)CC
InChI
InChI=1S/C21H30N2O4/c1-7-14-12(5)18(20(24)26-9-3)22-16(14)11-17-15(8-2)13(6)19(23-17)21(25)27-10-4/h22-23H,7-11H2,1-6H3
InChIKey
BPMQEODKNZPRMH-UHFFFAOYSA-N
Compound name
ethyl 5-[(5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.22055 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22783 192.1
[M+Na]+ 397.20977 200.4
[M-H]- 373.21327 195.0
[M+NH4]+ 392.25437 204.9
[M+K]+ 413.18371 195.8
[M+H-H2O]+ 357.21781 185.0
[M+HCOO]- 419.21875 210.6
[M+CH3COO]- 433.23440 217.2
[M+Na-2H]- 395.19522 185.5
[M]+ 374.22000 199.2
[M]- 374.22110 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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