CID 6479350

Akos002522455

Structural Information

Molecular Formula
C26H21N3O7
SMILES
C\1N(C/C(=C\C2=CC(=C(C=C2)O)[N+](=O)[O-])/C(=O)/C1=C/C3=CC(=C(C=C3)O)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C26H21N3O7/c30-24-8-6-18(12-22(24)28(33)34)10-20-15-27(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(13-19)29(35)36/h1-13,30-31H,14-16H2/b20-10+,21-11+
InChIKey
JNKCTYOQSNCSIF-CLVAPQHMSA-N
Compound name
(3E,5E)-1-benzyl-3,5-bis[(4-hydroxy-3-nitrophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

487.13794 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.14522 217.2
[M+Na]+ 510.12716 217.7
[M-H]- 486.13066 224.7
[M+NH4]+ 505.17176 218.1
[M+K]+ 526.10110 203.0
[M+H-H2O]+ 470.13520 213.2
[M+HCOO]- 532.13614 232.5
[M+CH3COO]- 546.15179 222.7
[M+Na-2H]- 508.11261 219.2
[M]+ 487.13739 208.9
[M]- 487.13849 208.9
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.