CID 16429056

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

Structural Information

Molecular Formula
C28H31N3O4S
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)C(C)(C)C)/O
InChI
InChI=1S/C28H31N3O4S/c1-6-7-16-35-21-14-10-19(11-15-21)24(32)22-23(18-8-12-20(13-9-18)28(3,4)5)31(26(34)25(22)33)27-30-29-17(2)36-27/h8-15,23,32H,6-7,16H2,1-5H3/b24-22-
InChIKey
BDNNKQKGHPTPPX-GYHWCHFESA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-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

505.20352 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.21080 225.9
[M+Na]+ 528.19274 232.8
[M-H]- 504.19624 234.8
[M+NH4]+ 523.23734 232.3
[M+K]+ 544.16668 226.4
[M+H-H2O]+ 488.20078 217.3
[M+HCOO]- 550.20172 235.6
[M+CH3COO]- 564.21737 239.2
[M+Na-2H]- 526.17819 217.2
[M]+ 505.20297 230.7
[M]- 505.20407 230.7
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.