CID 6073912

617698-07-4

Structural Information

Molecular Formula
C27H25FN2O6S
SMILES
CCOC1=CC=C(C=C1)C2/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OCC)C
InChI
InChI=1S/C27H25FN2O6S/c1-5-35-18-11-9-16(10-12-18)21-20(22(31)17-8-7-14(3)19(28)13-17)23(32)25(33)30(21)27-29-15(4)24(37-27)26(34)36-6-2/h7-13,21,31H,5-6H2,1-4H3/b22-20+
InChIKey
DARIOBOWVPOPPE-LSDHQDQOSA-N
Compound name
ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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

524.1417 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.14898 229.7
[M+Na]+ 547.13092 239.8
[M+NH4]+ 542.17552 232.3
[M+K]+ 563.10486 236.5
[M-H]- 523.13442 231.5
[M+Na-2H]- 545.11637 232.1
[M]+ 524.14115 231.7
[M]- 524.14225 231.7
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.