CID 16428949

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

Structural Information

Molecular Formula
C27H29N3O4S
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)/O
InChI
InChI=1S/C27H29N3O4S/c1-5-6-15-34-21-13-11-20(12-14-21)24(31)22-23(19-9-7-18(8-10-19)16(2)3)30(26(33)25(22)32)27-29-28-17(4)35-27/h7-14,16,23,31H,5-6,15H2,1-4H3/b24-22-
InChIKey
WCDIZSJHLASFOV-GYHWCHFESA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.18787 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.19515 220.1
[M+Na]+ 514.17709 226.8
[M-H]- 490.18059 229.0
[M+NH4]+ 509.22169 226.9
[M+K]+ 530.15103 220.4
[M+H-H2O]+ 474.18513 211.2
[M+HCOO]- 536.18607 230.7
[M+CH3COO]- 550.20172 237.4
[M+Na-2H]- 512.16254 209.7
[M]+ 491.18732 224.7
[M]- 491.18842 224.7
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.