CID 5894804

609796-51-2

Structural Information

Molecular Formula
C27H27N3O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC)C)C4=CN=CC=C4)/O
InChI
InChI=1S/C27H27N3O6S/c1-4-6-14-36-19-11-9-17(10-12-19)22(31)20-21(18-8-7-13-28-15-18)30(25(33)23(20)32)27-29-16(3)24(37-27)26(34)35-5-2/h7-13,15,21,31H,4-6,14H2,1-3H3/b22-20+
InChIKey
FOZCXYPBVAMDQA-LSDHQDQOSA-N
Compound name
ethyl 2-[(4E)-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

521.16205 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.16933 225.7
[M+Na]+ 544.15127 236.1
[M+NH4]+ 539.19587 228.4
[M+K]+ 560.12521 232.9
[M-H]- 520.15477 228.3
[M+Na-2H]- 542.13672 229.3
[M]+ 521.16150 227.9
[M]- 521.16260 227.9
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.