CID 5909430

609796-45-4

Structural Information

Molecular Formula
C27H26N2O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC=CC=C4)/O
InChI
InChI=1S/C27H26N2O6S/c1-4-5-15-35-19-13-11-18(12-14-19)22(30)20-21(17-9-7-6-8-10-17)29(25(32)23(20)31)27-28-16(2)24(36-27)26(33)34-3/h6-14,21,30H,4-5,15H2,1-3H3/b22-20+
InChIKey
PBCXLGFXMBHJNY-LSDHQDQOSA-N
Compound name
methyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.15115 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.15843 222.3
[M+Na]+ 529.14037 232.9
[M+NH4]+ 524.18497 225.8
[M+K]+ 545.11431 229.3
[M-H]- 505.14387 225.6
[M+Na-2H]- 527.12582 226.4
[M]+ 506.15060 224.8
[M]- 506.15170 224.8
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.