CID 5912328

617695-33-7

Structural Information

Molecular Formula
C29H30N2O8S
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)OC)OC)/O
InChI
InChI=1S/C29H30N2O8S/c1-6-7-14-39-19-11-8-17(9-12-19)24(32)22-23(18-10-13-20(36-3)21(15-18)37-4)31(27(34)25(22)33)29-30-16(2)26(40-29)28(35)38-5/h8-13,15,23,32H,6-7,14H2,1-5H3/b24-22+
InChIKey
YGKBSXXDCHTMIO-ZNTNEXAZSA-N
Compound name
methyl 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

566.1723 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.17958 236.9
[M+Na]+ 589.16152 246.7
[M+NH4]+ 584.20612 238.9
[M+K]+ 605.13546 244.2
[M-H]- 565.16502 239.4
[M+Na-2H]- 587.14697 239.3
[M]+ 566.17175 239.0
[M]- 566.17285 239.0
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.