CID 5275293

Chembl383277

Structural Information

Molecular Formula
C21H26N4O6
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C21H26N4O6/c1-21(2,3)31-20(27)24-12-10-23(11-13-24)16-6-4-15(5-7-16)14-22-19(26)17-8-9-18(30-17)25(28)29/h4-9H,10-14H2,1-3H3,(H,22,26)
InChIKey
OEQOWFQUYKOPKD-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

430.18524 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19252 200.3
[M+Na]+ 453.17446 201.4
[M-H]- 429.17796 207.6
[M+NH4]+ 448.21906 205.6
[M+K]+ 469.14840 196.3
[M+H-H2O]+ 413.18250 194.8
[M+HCOO]- 475.18344 216.1
[M+CH3COO]- 489.19909 221.2
[M+Na-2H]- 451.15991 203.3
[M]+ 430.18469 198.2
[M]- 430.18579 198.2
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

patents stripe