CID 5941077

617695-35-9

Structural Information

Molecular Formula
C27H25FN2O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC=C(C=C4)F)/O
InChI
InChI=1S/C27H25FN2O6S/c1-4-5-14-36-19-12-8-17(9-13-19)22(31)20-21(16-6-10-18(28)11-7-16)30(25(33)23(20)32)27-29-15(2)24(37-27)26(34)35-3/h6-13,21,31H,4-5,14H2,1-3H3/b22-20+
InChIKey
VUGWLQIPOHJQTM-LSDHQDQOSA-N
Compound name
methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.14898 228.8
[M+Na]+ 547.13092 238.5
[M+NH4]+ 542.17552 231.4
[M+K]+ 563.10486 235.1
[M-H]- 523.13442 230.6
[M+Na-2H]- 545.11637 231.5
[M]+ 524.14115 230.7
[M]- 524.14225 230.7
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.