CID 5942076

617697-32-2

Structural Information

Molecular Formula
C29H27FN2O8S
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)OC)OC)OC)/O)F
InChI
InChI=1S/C29H27FN2O8S/c1-7-10-40-28(36)26-15(3)31-29(41-26)32-22(17-12-19(37-4)25(39-6)20(13-17)38-5)21(24(34)27(32)35)23(33)16-9-8-14(2)18(30)11-16/h7-9,11-13,22,33H,1,10H2,2-6H3/b23-21+
InChIKey
KYAGOGNTMFOQMC-XTQSDGFTSA-N
Compound name
prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.1472 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.15448 244.3
[M+Na]+ 605.13642 253.4
[M+NH4]+ 600.18102 245.1
[M+K]+ 621.11036 251.2
[M-H]- 581.13992 245.0
[M+Na-2H]- 603.12187 244.9
[M]+ 582.14665 245.7
[M]- 582.14775 245.7
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.