CID 44410850

Chembl207938

Structural Information

Molecular Formula
C20H25N5O6
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C20H25N5O6/c1-20(2,3)31-19(27)24-10-8-23(9-11-24)16-6-4-14(12-21-16)13-22-18(26)15-5-7-17(30-15)25(28)29/h4-7,12H,8-11,13H2,1-3H3,(H,22,26)
InChIKey
XXSYNCSESBWKRD-UHFFFAOYSA-N
Compound name
tert-butyl 4-[5-[[(5-nitrofuran-2-carbonyl)amino]methyl]pyridin-2-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

431.18048 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.18776 199.2
[M+Na]+ 454.16970 200.6
[M-H]- 430.17320 205.5
[M+NH4]+ 449.21430 203.1
[M+K]+ 470.14364 195.4
[M+H-H2O]+ 414.17774 193.1
[M+HCOO]- 476.17868 214.0
[M+CH3COO]- 490.19433 221.0
[M+Na-2H]- 452.15515 203.0
[M]+ 431.17993 197.1
[M]- 431.18103 197.1
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.