CID 10809917

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

Structural Information

Molecular Formula
C20H22N4O4
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=CC=C2)CCN3C(=NC=C3[N+](=O)[O-])C)C
InChI
InChI=1S/C20H22N4O4/c1-4-28-20(25)17-12-18(16-8-6-5-7-9-16)22(14(17)2)10-11-23-15(3)21-13-19(23)24(26)27/h5-9,12-13H,4,10-11H2,1-3H3
InChIKey
YNSUGXYHZLOMHM-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-5-phenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1641 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17138 191.2
[M+Na]+ 405.15332 198.8
[M-H]- 381.15682 199.0
[M+NH4]+ 400.19792 201.7
[M+K]+ 421.12726 190.6
[M+H-H2O]+ 365.16136 185.6
[M+HCOO]- 427.16230 214.2
[M+CH3COO]- 441.17795 214.0
[M+Na-2H]- 403.13877 192.0
[M]+ 382.16355 195.7
[M]- 382.16465 195.7
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.