CID 402137

Nsc715994

Structural Information

Molecular Formula
C21H24N4O5
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)OC)CCN3C(=NC=C3[N+](=O)[O-])C)C
InChI
InChI=1S/C21H24N4O5/c1-5-30-21(26)18-12-19(16-6-8-17(29-4)9-7-16)23(14(18)2)10-11-24-15(3)22-13-20(24)25(27)28/h6-9,12-13H,5,10-11H2,1-4H3
InChIKey
LVZHEOXGMXKCBC-UHFFFAOYSA-N
Compound name
ethyl 5-(4-methoxyphenyl)-2-methyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.17468 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18196 198.4
[M+Na]+ 435.16390 206.0
[M-H]- 411.16740 206.4
[M+NH4]+ 430.20850 207.8
[M+K]+ 451.13784 198.3
[M+H-H2O]+ 395.17194 192.8
[M+HCOO]- 457.17288 221.1
[M+CH3COO]- 471.18853 220.2
[M+Na-2H]- 433.14935 198.4
[M]+ 412.17413 204.8
[M]- 412.17523 204.8
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.