CID 6479742

Chembl185129

Structural Information

Molecular Formula
C26H19F2NO5S2
SMILES
C1=CC(=CC=C1COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=C(C=C4)F)F
InChI
InChI=1S/C26H19F2NO5S2/c27-19-6-1-16(2-7-19)14-33-21-10-5-18(11-22(21)34-15-17-3-8-20(28)9-4-17)12-23-25(32)29(13-24(30)31)26(35)36-23/h1-12H,13-15H2,(H,30,31)/b23-12-
InChIKey
XGNWOQWQTFJAQN-FMCGGJTJSA-N
Compound name
2-[(5Z)-5-[[3,4-bis[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

527.06726 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.07454 220.8
[M+Na]+ 550.05648 228.3
[M-H]- 526.05998 227.9
[M+NH4]+ 545.10108 226.7
[M+K]+ 566.03042 219.3
[M+H-H2O]+ 510.06452 210.4
[M+HCOO]- 572.06546 227.4
[M+CH3COO]- 586.08111 238.8
[M+Na-2H]- 548.04193 213.4
[M]+ 527.06671 223.4
[M]- 527.06781 223.4
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.