CID 5913019

488102-99-4

Structural Information

Molecular Formula
C32H27ClN2O6S
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)Cl)C
InChI
InChI=1S/C32H27ClN2O6S/c1-4-40-31(39)29-19(3)34-32(42-29)35-26(21-10-12-22(33)13-11-21)25(28(37)30(35)38)27(36)24-15-14-23(16-18(24)2)41-17-20-8-6-5-7-9-20/h5-16,26,36H,4,17H2,1-3H3/b27-25+
InChIKey
IZUQYWHESBHWDM-IMVLJIQESA-N
Compound name
ethyl 2-[(3E)-2-(4-chlorophenyl)-3-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-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

602.1278 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.13508 244.1
[M+Na]+ 625.11702 251.2
[M-H]- 601.12052 257.6
[M+NH4]+ 620.16162 248.0
[M+K]+ 641.09096 244.7
[M+H-H2O]+ 585.12506 235.1
[M+HCOO]- 647.12600 251.3
[M+CH3COO]- 661.14165 254.2
[M+Na-2H]- 623.10247 232.7
[M]+ 602.12725 252.3
[M]- 602.12835 252.3
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.