CID 5899491

618076-13-4

Structural Information

Molecular Formula
C29H29FN2O4
SMILES
CCCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C(=O)N2CC4=CN=CC=C4
InChI
InChI=1S/C29H29FN2O4/c1-3-4-5-15-36-23-12-10-21(11-13-23)26-25(27(33)22-9-8-19(2)24(30)16-22)28(34)29(35)32(26)18-20-7-6-14-31-17-20/h6-14,16-17,26,33H,3-5,15,18H2,1-2H3/b27-25+
InChIKey
MZZHORZVXBDKFB-IMVLJIQESA-N
Compound name
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.21112 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.21840 221.4
[M+Na]+ 511.20034 227.3
[M-H]- 487.20384 228.8
[M+NH4]+ 506.24494 226.5
[M+K]+ 527.17428 219.6
[M+H-H2O]+ 471.20838 208.7
[M+HCOO]- 533.20932 235.8
[M+CH3COO]- 547.22497 239.2
[M+Na-2H]- 509.18579 214.4
[M]+ 488.21057 221.8
[M]- 488.21167 221.8
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.