CID 16428928

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

Structural Information

Molecular Formula
C27H29N3O7S
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)OC)OC)OC)/O
InChI
InChI=1S/C27H29N3O7S/c1-6-7-12-37-18-10-8-16(9-11-18)23(31)21-22(17-13-19(34-3)25(36-5)20(14-17)35-4)30(26(33)24(21)32)27-29-28-15(2)38-27/h8-11,13-14,22,31H,6-7,12H2,1-5H3/b23-21-
InChIKey
UVJTYZXWKRFYQA-LNVKXUELSA-N
Compound name
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1726 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.17988 227.7
[M+Na]+ 562.16182 234.9
[M-H]- 538.16532 237.1
[M+NH4]+ 557.20642 232.6
[M+K]+ 578.13576 230.5
[M+H-H2O]+ 522.16986 218.8
[M+HCOO]- 584.17080 239.6
[M+CH3COO]- 598.18645 245.7
[M+Na-2H]- 560.14727 218.1
[M]+ 539.17205 237.6
[M]- 539.17315 237.6
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.