CID 16429232

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

Structural Information

Molecular Formula
C30H29FN2O5S
SMILES
CC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C(C=C4)C(C)(C)C)/O)F
InChI
InChI=1S/C30H29FN2O5S/c1-7-14-38-28(37)26-17(3)32-29(39-26)33-23(18-10-12-20(13-11-18)30(4,5)6)22(25(35)27(33)36)24(34)19-9-8-16(2)21(31)15-19/h7-13,15,23,34H,1,14H2,2-6H3/b24-22-
InChIKey
VUTRWNNANRGFTI-GYHWCHFESA-N
Compound name
prop-2-enyl 2-[(3Z)-2-(4-tert-butylphenyl)-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

548.1781 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.18538 237.8
[M+Na]+ 571.16732 247.3
[M+NH4]+ 566.21192 240.0
[M+K]+ 587.14126 244.1
[M-H]- 547.17082 239.2
[M+Na-2H]- 569.15277 240.0
[M]+ 548.17755 239.7
[M]- 548.17865 239.7
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.