CID 6479782

Chembl369345

Structural Information

Molecular Formula
C28H25NO5S2
SMILES
C[C@H](COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)OCC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)17-33-23-13-12-21(14-24(23)34-18-20-8-4-2-5-9-20)15-25-27(32)29(16-26(30)31)28(35)36-25/h2-15,19H,16-18H2,1H3,(H,30,31)/b25-15-/t19-/m1/s1
InChIKey
MFCHSBDIWCBMFE-MGKUZBKYSA-N
Compound name
2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-phenylpropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

519.11743 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.12471 223.5
[M+Na]+ 542.10665 228.1
[M-H]- 518.11015 232.5
[M+NH4]+ 537.15125 229.2
[M+K]+ 558.08059 220.4
[M+H-H2O]+ 502.11469 214.6
[M+HCOO]- 564.11563 230.7
[M+CH3COO]- 578.13128 237.7
[M+Na-2H]- 540.09210 216.7
[M]+ 519.11688 227.1
[M]- 519.11798 227.1
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.