CID 6245607

496799-45-2

Structural Information

Molecular Formula
C31H33N3O6
SMILES
CCN(CC)CCN1C(/C(=C(/C2=C(C=C(C=C2)OCC3=CC=CC=C3)C)\O)/C(=O)C1=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C31H33N3O6/c1-4-32(5-2)16-17-33-28(23-12-9-13-24(19-23)34(38)39)27(30(36)31(33)37)29(35)26-15-14-25(18-21(26)3)40-20-22-10-7-6-8-11-22/h6-15,18-19,28,35H,4-5,16-17,20H2,1-3H3/b29-27+
InChIKey
KIJCFVMQMWDDQQ-ORIPQNMZSA-N
Compound name
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.23694 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.24422 234.6
[M+Na]+ 566.22616 235.5
[M-H]- 542.22966 245.2
[M+NH4]+ 561.27076 237.4
[M+K]+ 582.20010 226.7
[M+H-H2O]+ 526.23420 226.8
[M+HCOO]- 588.23514 252.6
[M+CH3COO]- 602.25079 248.9
[M+Na-2H]- 564.21161 230.3
[M]+ 543.23639 234.7
[M]- 543.23749 234.7
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.