CID 16429057

4-(4-butoxybenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C24H23N3O5S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)O)/O
InChI
InChI=1S/C24H23N3O5S/c1-3-4-13-32-18-11-7-16(8-12-18)21(29)19-20(15-5-9-17(28)10-6-15)27(23(31)22(19)30)24-26-25-14(2)33-24/h5-12,20,28-29H,3-4,13H2,1-2H3/b21-19-
InChIKey
YBPAXHRVNQGZNS-VZCXRCSSSA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.13583 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.14311 210.8
[M+Na]+ 488.12505 218.4
[M-H]- 464.12855 218.7
[M+NH4]+ 483.16965 217.9
[M+K]+ 504.09899 211.9
[M+H-H2O]+ 448.13309 202.3
[M+HCOO]- 510.13403 222.1
[M+CH3COO]- 524.14968 228.2
[M+Na-2H]- 486.11050 202.5
[M]+ 465.13528 214.5
[M]- 465.13638 214.5
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.