CID 5836661

618073-32-8

Structural Information

Molecular Formula
C26H27N3O4S
SMILES
CCC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OCC)\O)/C(=O)C(=O)N2C4=NN=C(S4)C(C)C
InChI
InChI=1S/C26H27N3O4S/c1-5-16-7-9-17(10-8-16)21-20(22(30)18-11-13-19(14-12-18)33-6-2)23(31)25(32)29(21)26-28-27-24(34-26)15(3)4/h7-15,21,30H,5-6H2,1-4H3/b22-20+
InChIKey
RGCAGKLQAJTRPT-LSDHQDQOSA-N
Compound name
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.17224 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.17952 216.5
[M+Na]+ 500.16146 228.1
[M+NH4]+ 495.20606 220.9
[M+K]+ 516.13540 224.1
[M-H]- 476.16496 220.4
[M+Na-2H]- 498.14691 221.2
[M]+ 477.17169 219.5
[M]- 477.17279 219.5
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.