CID 9570488

33165-28-5

Structural Information

Molecular Formula
C21H31N5O4
SMILES
CC(=CCC/C(=C/CN1CCN(CC1)CC(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])/C)C
InChI
InChI=1S/C21H31N5O4/c1-17(2)5-4-6-18(3)9-10-24-11-13-25(14-12-24)16-20(27)23-22-15-19-7-8-21(30-19)26(28)29/h5,7-9,15H,4,6,10-14,16H2,1-3H3,(H,23,27)/b18-9+,22-15+
InChIKey
GUJKBBOGALTPCN-DDFYICFLSA-N
Compound name
2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]piperazin-1-yl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.2376 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.24488 205.8
[M+Na]+ 440.22682 205.2
[M-H]- 416.23032 210.0
[M+NH4]+ 435.27142 212.2
[M+K]+ 456.20076 198.5
[M+H-H2O]+ 400.23486 199.8
[M+HCOO]- 462.23580 223.4
[M+CH3COO]- 476.25145 225.7
[M+Na-2H]- 438.21227 204.6
[M]+ 417.23705 202.7
[M]- 417.23815 202.7
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.