CID 6479732
Chembl185513
Structural Information
- Molecular Formula
- C27H20F3NO5S2
- SMILES
- C1=CC=C(C=C1)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC(=CC=C4)C(F)(F)F
- InChI
- InChI=1S/C27H20F3NO5S2/c28-27(29,30)20-8-4-7-19(11-20)16-36-22-12-18(9-10-21(22)35-15-17-5-2-1-3-6-17)13-23-25(34)31(14-24(32)33)26(37)38-23/h1-13H,14-16H2,(H,32,33)/b23-13-
- InChIKey
- LVXPPPWETKUGFG-QRVIBDJDSA-N
- Compound name
- 2-[(5Z)-4-oxo-5-[[4-phenylmethoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 560.08078 | 228.5 |
[M+Na]+ | 582.06272 | 234.9 |
[M-H]- | 558.06622 | 233.9 |
[M+NH4]+ | 577.10732 | 232.8 |
[M+K]+ | 598.03666 | 226.1 |
[M+H-H2O]+ | 542.07076 | 217.2 |
[M+HCOO]- | 604.07170 | 232.4 |
[M+CH3COO]- | 618.08735 | 242.6 |
[M+Na-2H]- | 580.04817 | 222.1 |
[M]+ | 559.07295 | 229.4 |
[M]- | 559.07405 | 229.4 |
Literature stripe
Patent stripe
No patent data available for this compound.