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]+ 418.244876 205.8
[M+Na]+ 440.226818 205.2
[M-H]- 416.230324 210.0
[M+NH4]+ 435.271423 212.2
[M+K]+ 456.200758 198.5
[M+H-H2O]+ 400.234860 199.8
[M+HCOO]- 462.235801 223.4
[M+CH3COO]- 476.251451 225.7
[M+Na-2H]- 438.212266 204.6
[M]+ 417.23705142 202.7
[M]- 417.23814858 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.