CID 5275303

Chembl208122

Structural Information

Molecular Formula
C20H25N5O5
SMILES
CC(C)NC(=O)N1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C20H25N5O5/c1-14(2)22-20(27)24-11-9-23(10-12-24)16-5-3-15(4-6-16)13-21-19(26)17-7-8-18(30-17)25(28)29/h3-8,14H,9-13H2,1-2H3,(H,21,26)(H,22,27)
InChIKey
ABTMUZSGPPCPDM-UHFFFAOYSA-N
Compound name
4-[4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

415.18558 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19286 196.6
[M+Na]+ 438.17480 196.7
[M-H]- 414.17830 203.6
[M+NH4]+ 433.21940 202.0
[M+K]+ 454.14874 191.0
[M+H-H2O]+ 398.18284 190.3
[M+HCOO]- 460.18378 214.1
[M+CH3COO]- 474.19943 222.3
[M+Na-2H]- 436.16025 197.8
[M]+ 415.18503 192.1
[M]- 415.18613 192.1
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.