CID 5895293

618080-66-3

Structural Information

Molecular Formula
C29H30N2O6
SMILES
CCCCOC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)OC)OC)\O)/C(=O)C(=O)N2CC4=CN=CC=C4
InChI
InChI=1S/C29H30N2O6/c1-4-5-15-37-22-11-8-20(9-12-22)26-25(27(32)21-10-13-23(35-2)24(16-21)36-3)28(33)29(34)31(26)18-19-7-6-14-30-17-19/h6-14,16-17,26,32H,4-5,15,18H2,1-3H3/b27-25+
InChIKey
KSLRDPAVGSEWTD-IMVLJIQESA-N
Compound name
(4E)-5-(4-butoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.2104 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.21768 222.7
[M+Na]+ 525.19962 227.8
[M-H]- 501.20312 231.5
[M+NH4]+ 520.24422 226.9
[M+K]+ 541.17356 222.4
[M+H-H2O]+ 485.20766 210.6
[M+HCOO]- 547.20860 238.4
[M+CH3COO]- 561.22425 241.0
[M+Na-2H]- 523.18507 216.8
[M]+ 502.20985 226.7
[M]- 502.21095 226.7
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.