CID 6296885

617695-42-8

Structural Information

Molecular Formula
C33H30N2O7S
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(=CC=C4)OC5=CC=CC=C5)/O
InChI
InChI=1S/C33H30N2O7S/c1-4-5-18-41-23-16-14-21(15-17-23)28(36)26-27(22-10-9-13-25(19-22)42-24-11-7-6-8-12-24)35(31(38)29(26)37)33-34-20(2)30(43-33)32(39)40-3/h6-17,19,27,36H,4-5,18H2,1-3H3/b28-26+
InChIKey
GYTJDHFRNQQMDA-BYCLXTJYSA-N
Compound name
methyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.17737 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.18465 243.5
[M+Na]+ 621.16659 248.2
[M-H]- 597.17009 256.4
[M+NH4]+ 616.21119 246.1
[M+K]+ 637.14053 243.2
[M+H-H2O]+ 581.17463 233.6
[M+HCOO]- 643.17557 255.0
[M+CH3COO]- 657.19122 254.6
[M+Na-2H]- 619.15204 233.0
[M]+ 598.17682 250.3
[M]- 598.17792 250.3
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.