CID 5920892

618073-37-3

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)OC)C)C4=CC(=C(C=C4)OCCCC)OC)/O
InChI
InChI=1S/C32H36N2O8S/c1-6-8-16-41-22-13-10-20(11-14-22)27(35)25-26(21-12-15-23(24(18-21)39-4)42-17-9-7-2)34(30(37)28(25)36)32-33-19(3)29(43-32)31(38)40-5/h10-15,18,26,35H,6-9,16-17H2,1-5H3/b27-25+
InChIKey
BPCPOYNODDHMRO-IMVLJIQESA-N
Compound name
methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-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

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.22652 249.0
[M+Na]+ 631.20846 258.1
[M+NH4]+ 626.25306 250.5
[M+K]+ 647.18240 255.1
[M-H]- 607.21196 251.4
[M+Na-2H]- 629.19391 250.7
[M]+ 608.21869 251.0
[M]- 608.21979 251.0
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.