CID 11525301

1h-pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-5-(4-methoxyphenyl)-2-methyl-, [(1e)-(5-nitro-2-furanyl)methylene]hydrazide

Structural Information

Molecular Formula
C22H22N4O7
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)OC)CC(=O)N/N=C/C3=CC=C(O3)[N+](=O)[O-])C
InChI
InChI=1S/C22H22N4O7/c1-4-32-22(28)18-11-19(15-5-7-16(31-3)8-6-15)25(14(18)2)13-20(27)24-23-12-17-9-10-21(33-17)26(29)30/h5-12H,4,13H2,1-3H3,(H,24,27)/b23-12+
InChIKey
ZLCBIRZVOMIPKL-FSJBWODESA-N
Compound name
ethyl 5-(4-methoxyphenyl)-2-methyl-1-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.14883 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15611 207.8
[M+Na]+ 477.13805 212.3
[M-H]- 453.14155 219.6
[M+NH4]+ 472.18265 216.0
[M+K]+ 493.11199 207.3
[M+H-H2O]+ 437.14609 202.4
[M+HCOO]- 499.14703 234.8
[M+CH3COO]- 513.16268 231.4
[M+Na-2H]- 475.12350 209.6
[M]+ 454.14828 214.6
[M]- 454.14938 214.6
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.