CID 4205120

609795-69-9

Structural Information

Molecular Formula
C27H29N3O4S
SMILES
CCCCOC1=CC=C(C=C1)C(=C2C(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
InChIKey
WCDIZSJHLASFOV-UHFFFAOYSA-N
Compound name
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 220.6
[M+Na]+ 514.17709 232.1
[M+NH4]+ 509.22169 224.8
[M+K]+ 530.15103 227.8
[M-H]- 490.18059 224.5
[M+Na-2H]- 512.16254 225.1
[M]+ 491.18732 223.6
[M]- 491.18842 223.6
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.