CID 5906153

617695-38-2

Structural Information

Molecular Formula
C27H25ClN2O6S
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)Cl)/O
InChI
InChI=1S/C27H25ClN2O6S/c1-4-5-13-36-19-11-9-16(10-12-19)22(31)20-21(17-7-6-8-18(28)14-17)30(25(33)23(20)32)27-29-15(2)24(37-27)26(34)35-3/h6-12,14,21,31H,4-5,13H2,1-3H3/b22-20+
InChIKey
HEFHXULAHVICKU-LSDHQDQOSA-N
Compound name
methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-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

540.1122 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.11948 228.5
[M+Na]+ 563.10142 240.2
[M+NH4]+ 558.14602 232.3
[M+K]+ 579.07536 235.8
[M-H]- 539.10492 231.9
[M+Na-2H]- 561.08687 232.3
[M]+ 540.11165 231.5
[M]- 540.11275 231.5
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.