CID 5887479

488723-09-7

Structural Information

Molecular Formula
C33H30N2O6S
SMILES
CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(/C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)\O)/C(=O)C2=O)C5=CC=C(C=C5)C)C
InChI
InChI=1S/C33H30N2O6S/c1-5-40-32(39)30-21(4)34-33(42-30)35-27(23-13-11-19(2)12-14-23)26(29(37)31(35)38)28(36)25-16-15-24(17-20(25)3)41-18-22-9-7-6-8-10-22/h6-17,27,36H,5,18H2,1-4H3/b28-26+
InChIKey
VAETUBJVTSHTJK-BYCLXTJYSA-N
Compound name
ethyl 2-[(3E)-3-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)-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

582.18243 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.18971 241.6
[M+Na]+ 605.17165 247.6
[M-H]- 581.17515 254.9
[M+NH4]+ 600.21625 245.3
[M+K]+ 621.14559 241.8
[M+H-H2O]+ 565.17969 232.1
[M+HCOO]- 627.18063 252.9
[M+CH3COO]- 641.19628 253.9
[M+Na-2H]- 603.15710 230.1
[M]+ 582.18188 247.7
[M]- 582.18298 247.7
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.