CID 11796735

Ethyl 2-methyl-1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-5-(4-nitrophenyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C20H21N5O6
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)[N+](=O)[O-])CCN3C(=NC=C3[N+](=O)[O-])C)C
InChI
InChI=1S/C20H21N5O6/c1-4-31-20(26)17-11-18(15-5-7-16(8-6-15)24(27)28)22(13(17)2)9-10-23-14(3)21-12-19(23)25(29)30/h5-8,11-12H,4,9-10H2,1-3H3
InChIKey
CCDLAZPCOZICCV-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-5-(4-nitrophenyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.14917 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.15645 202.6
[M+Na]+ 450.13839 207.8
[M-H]- 426.14189 210.5
[M+NH4]+ 445.18299 209.7
[M+K]+ 466.11233 196.2
[M+H-H2O]+ 410.14643 201.0
[M+HCOO]- 472.14737 225.2
[M+CH3COO]- 486.16302 216.8
[M+Na-2H]- 448.12384 205.9
[M]+ 427.14862 204.6
[M]- 427.14972 204.6
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.