CID 16428989

Allyl 2-[3-(4-butoxybenzoyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C29H27FN2O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=CC=C4F)/O
InChI
InChI=1S/C29H27FN2O6S/c1-4-6-16-37-19-13-11-18(12-14-19)24(33)22-23(20-9-7-8-10-21(20)30)32(27(35)25(22)34)29-31-17(3)26(39-29)28(36)38-15-5-2/h5,7-14,23,33H,2,4,6,15-16H2,1,3H3/b24-22-
InChIKey
KCICEZRPBVCAFD-GYHWCHFESA-N
Compound name
prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2-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

550.1574 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.16468 236.4
[M+Na]+ 573.14662 245.7
[M+NH4]+ 568.19122 238.4
[M+K]+ 589.12056 241.7
[M-H]- 549.15012 237.8
[M+Na-2H]- 571.13207 238.5
[M]+ 550.15685 238.1
[M]- 550.15795 238.1
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.