CID 5737299

488093-49-8

Structural Information

Molecular Formula
C23H22N2O7
SMILES
COC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CC3CCCO3)C4=CC=C(C=C4)[N+](=O)[O-])/O
InChI
InChI=1S/C23H22N2O7/c1-31-17-10-6-15(7-11-17)21(26)19-20(14-4-8-16(9-5-14)25(29)30)24(23(28)22(19)27)13-18-3-2-12-32-18/h4-11,18,20,26H,2-3,12-13H2,1H3/b21-19+
InChIKey
KCDIHAAEUWWOHN-XUTLUUPISA-N
Compound name
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1427 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14998 202.9
[M+Na]+ 461.13192 205.5
[M-H]- 437.13542 213.9
[M+NH4]+ 456.17652 210.3
[M+K]+ 477.10586 198.5
[M+H-H2O]+ 421.13996 198.8
[M+HCOO]- 483.14090 219.9
[M+CH3COO]- 497.15655 219.7
[M+Na-2H]- 459.11737 199.9
[M]+ 438.14215 200.0
[M]- 438.14325 200.0
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.