CID 5833506

618074-83-2

Structural Information

Molecular Formula
C22H23FN2O5
SMILES
CN(C)CCN1C(/C(=C(/C2=CC(=C(C=C2)OC)F)\O)/C(=O)C1=O)C3=CC(=CC=C3)O
InChI
InChI=1S/C22H23FN2O5/c1-24(2)9-10-25-19(13-5-4-6-15(26)11-13)18(21(28)22(25)29)20(27)14-7-8-17(30-3)16(23)12-14/h4-8,11-12,19,26-27H,9-10H2,1-3H3/b20-18+
InChIKey
IPTIQZBMQLDZSX-CZIZESTLSA-N
Compound name
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1591 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16638 196.5
[M+Na]+ 437.14832 203.2
[M-H]- 413.15182 203.1
[M+NH4]+ 432.19292 206.4
[M+K]+ 453.12226 198.9
[M+H-H2O]+ 397.15636 186.9
[M+HCOO]- 459.15730 213.9
[M+CH3COO]- 473.17295 228.5
[M+Na-2H]- 435.13377 191.0
[M]+ 414.15855 197.2
[M]- 414.15965 197.2
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.