CID 5848058

609795-65-5

Structural Information

Molecular Formula
C32H32N2O7S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C(C=C4)OCC=C)/O
InChI
InChI=1S/C32H32N2O7S/c1-5-8-19-40-24-15-11-22(12-16-24)27(35)25-26(21-9-13-23(14-10-21)39-17-6-2)34(30(37)28(25)36)32-33-20(4)29(42-32)31(38)41-18-7-3/h6-7,9-16,26,35H,2-3,5,8,17-19H2,1,4H3/b27-25+
InChIKey
GTIZVSPCGXLBFT-IMVLJIQESA-N
Compound name
prop-2-enyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.193 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.20028 244.4
[M+Na]+ 611.18222 253.7
[M+NH4]+ 606.22682 245.9
[M+K]+ 627.15616 249.7
[M-H]- 587.18572 246.6
[M+Na-2H]- 609.16767 246.6
[M]+ 588.19245 246.3
[M]- 588.19355 246.3
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.