CID 16429073

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

Structural Information

Molecular Formula
C26H25N3O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CN=CC=C4)/O
InChI
InChI=1S/C26H25N3O6S/c1-4-5-13-35-18-10-8-16(9-11-18)21(30)19-20(17-7-6-12-27-14-17)29(24(32)22(19)31)26-28-15(2)23(36-26)25(33)34-3/h6-12,14,20,30H,4-5,13H2,1-3H3/b21-19-
InChIKey
AOKLAPHTNLBCGV-VZCXRCSSSA-N
Compound name
methyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.1464 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.15368 220.7
[M+Na]+ 530.13562 227.3
[M-H]- 506.13912 229.8
[M+NH4]+ 525.18022 226.4
[M+K]+ 546.10956 222.2
[M+H-H2O]+ 490.14366 211.9
[M+HCOO]- 552.14460 232.1
[M+CH3COO]- 566.16025 237.7
[M+Na-2H]- 528.12107 211.4
[M]+ 507.14585 226.8
[M]- 507.14695 226.8
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.