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

literature stripe

Patent stripe

patents stripe