CID 6479724

Chembl181647

Structural Information

Molecular Formula
C28H25NO5S2
SMILES
C1=CC=C(C=C1)CCCOC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C28H25NO5S2/c30-26(31)18-29-27(32)25(36-28(29)35)17-22-13-14-23(33-15-7-12-20-8-3-1-4-9-20)24(16-22)34-19-21-10-5-2-6-11-21/h1-6,8-11,13-14,16-17H,7,12,15,18-19H2,(H,30,31)/b25-17-
InChIKey
PVPRXQZAYQBCEH-UQQQWYQISA-N
Compound name
2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-(3-phenylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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 223.8
[M+Na]+ 542.10665 228.9
[M-H]- 518.11015 232.8
[M+NH4]+ 537.15125 229.7
[M+K]+ 558.08059 220.5
[M+H-H2O]+ 502.11469 214.7
[M+HCOO]- 564.11563 232.1
[M+CH3COO]- 578.13128 236.8
[M+Na-2H]- 540.09210 217.8
[M]+ 519.11688 227.9
[M]- 519.11798 227.9
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.