CID 16429144

Ethyl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C26H23FN2O7S
SMILES
CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C2=O)C4=CC(=C(C=C4)O)OC)C
InChI
InChI=1S/C26H23FN2O7S/c1-5-36-25(34)23-13(3)28-26(37-23)29-20(14-8-9-17(30)18(11-14)35-4)19(22(32)24(29)33)21(31)15-7-6-12(2)16(27)10-15/h6-11,20,30-31H,5H2,1-4H3/b21-19-
InChIKey
NWDBSUHKDZHCSQ-VZCXRCSSSA-N
Compound name
ethyl 2-[(3Z)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.121 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.12828 229.3
[M+Na]+ 549.11022 238.8
[M+NH4]+ 544.15482 231.1
[M+K]+ 565.08416 236.8
[M-H]- 525.11372 230.3
[M+Na-2H]- 547.09567 230.7
[M]+ 526.12045 230.9
[M]- 526.12155 230.9
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.