CID 5905217

618072-64-3

Structural Information

Molecular Formula
C28H27FN2O6S
SMILES
CCCCOC1=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)OC)C
InChI
InChI=1S/C28H27FN2O6S/c1-5-6-13-37-19-11-9-17(10-12-19)22-21(23(32)18-8-7-15(2)20(29)14-18)24(33)26(34)31(22)28-30-16(3)25(38-28)27(35)36-4/h7-12,14,22,32H,5-6,13H2,1-4H3/b23-21+
InChIKey
ZJJKGNPRIOREMH-XTQSDGFTSA-N
Compound name
methyl 2-[(3E)-2-(4-butoxyphenyl)-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

538.1574 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.16468 228.1
[M+Na]+ 561.14662 235.4
[M-H]- 537.15012 237.3
[M+NH4]+ 556.19122 234.4
[M+K]+ 577.12056 229.8
[M+H-H2O]+ 521.15466 219.2
[M+HCOO]- 583.15560 238.9
[M+CH3COO]- 597.17125 246.0
[M+Na-2H]- 559.13207 216.3
[M]+ 538.15685 234.5
[M]- 538.15795 234.5
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.