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 242.9
[M+Na]+ 611.18222 247.5
[M-H]- 587.18572 252.3
[M+NH4]+ 606.22682 246.4
[M+K]+ 627.15616 241.3
[M+H-H2O]+ 571.19026 234.0
[M+HCOO]- 633.19120 253.9
[M+CH3COO]- 647.20685 254.3
[M+Na-2H]- 609.16767 230.9
[M]+ 588.19245 250.8
[M]- 588.19355 250.8
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.