CID 16428946

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

Structural Information

Molecular Formula
C30H30N2O6S
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=C(C=C4)C)/O
InChI
InChI=1S/C30H30N2O6S/c1-5-7-17-37-22-14-12-21(13-15-22)25(33)23-24(20-10-8-18(3)9-11-20)32(28(35)26(23)34)30-31-19(4)27(39-30)29(36)38-16-6-2/h6,8-15,24,33H,2,5,7,16-17H2,1,3-4H3/b25-23-
InChIKey
WEGRVJJVKCKSCO-BZZOAKBMSA-N
Compound name
prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-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

546.18243 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.18971 233.3
[M+Na]+ 569.17165 239.1
[M-H]- 545.17515 243.2
[M+NH4]+ 564.21625 238.9
[M+K]+ 585.14559 233.0
[M+H-H2O]+ 529.17969 224.8
[M+HCOO]- 591.18063 244.7
[M+CH3COO]- 605.19628 247.1
[M+Na-2H]- 567.15710 221.7
[M]+ 546.18188 240.0
[M]- 546.18298 240.0
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.