CID 16429115

4-(4-butoxybenzoyl)-3-hydroxy-5-[4-(pentyloxy)phenyl]-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C31H39NO6
SMILES
CCCCCOC1=CC=C(C=C1)C2/C(=C(\C3=CC=C(C=C3)OCCCC)/O)/C(=O)C(=O)N2CC4CCCO4
InChI
InChI=1S/C31H39NO6/c1-3-5-7-19-37-24-14-10-22(11-15-24)28-27(30(34)31(35)32(28)21-26-9-8-20-38-26)29(33)23-12-16-25(17-13-23)36-18-6-4-2/h10-17,26,28,33H,3-9,18-21H2,1-2H3/b29-27-
InChIKey
YUQRNFNWFCWJDM-OHYPFYFLSA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2777 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.28498 229.9
[M+Na]+ 544.26692 231.5
[M-H]- 520.27042 239.5
[M+NH4]+ 539.31152 235.2
[M+K]+ 560.24086 227.2
[M+H-H2O]+ 504.27496 220.3
[M+HCOO]- 566.27590 243.6
[M+CH3COO]- 580.29155 243.6
[M+Na-2H]- 542.25237 220.0
[M]+ 521.27715 232.7
[M]- 521.27825 232.7
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.