CID 5900264

618076-17-8

Structural Information

Molecular Formula
C32H36N2O8S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC(C)C)C)C4=CC(=C(C=C4)OC)OC)/O
InChI
InChI=1S/C32H36N2O8S/c1-7-8-15-41-22-12-9-20(10-13-22)27(35)25-26(21-11-14-23(39-5)24(16-21)40-6)34(30(37)28(25)36)32-33-19(4)29(43-32)31(38)42-17-18(2)3/h9-14,16,18,26,35H,7-8,15,17H2,1-6H3/b27-25+
InChIKey
ILGNJMSJIDKMAY-IMVLJIQESA-N
Compound name
2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.21924 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.22652 244.7
[M+Na]+ 631.20846 248.6
[M-H]- 607.21196 254.5
[M+NH4]+ 626.25306 247.6
[M+K]+ 647.18240 245.4
[M+H-H2O]+ 591.21650 236.3
[M+HCOO]- 653.21744 254.4
[M+CH3COO]- 667.23309 259.8
[M+Na-2H]- 629.19391 232.1
[M]+ 608.21869 255.3
[M]- 608.21979 255.3
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.