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 232.0
[M+Na]+ 562.16182 242.8
[M+NH4]+ 557.20642 234.4
[M+K]+ 578.13576 239.7
[M-H]- 538.16532 234.7
[M+Na-2H]- 560.14727 234.9
[M]+ 539.17205 234.4
[M]- 539.17315 234.4
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.