CID 6075184

624726-85-8

Structural Information

Molecular Formula
C25H25N3O5
SMILES
CC1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])/C(=O)NCC(C)C
InChI
InChI=1S/C25H25N3O5/c1-16(2)15-26-25(30)21(27-24(29)18-10-8-17(3)9-11-18)14-19-12-13-23(33-19)20-6-4-5-7-22(20)28(31)32/h4-14,16H,15H2,1-3H3,(H,26,30)(H,27,29)/b21-14+
InChIKey
AVWHCELVKJARDM-KGENOOAVSA-N
Compound name
4-methyl-N-[(E)-3-(2-methylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1794 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.18668 211.2
[M+Na]+ 470.16862 212.0
[M-H]- 446.17212 221.0
[M+NH4]+ 465.21322 217.9
[M+K]+ 486.14256 205.4
[M+H-H2O]+ 430.17666 205.8
[M+HCOO]- 492.17760 232.8
[M+CH3COO]- 506.19325 230.4
[M+Na-2H]- 468.15407 210.3
[M]+ 447.17885 210.4
[M]- 447.17995 210.4
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.