CID 6479733
Chembl183715
Structural Information
- Molecular Formula
- C27H20F3NO5S2
- SMILES
- C1=CC=C(C=C1)COC2=C(C=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=C(C=C4)C(F)(F)F
- InChI
- InChI=1S/C27H20F3NO5S2/c28-27(29,30)20-9-6-18(7-10-20)16-35-21-11-8-19(12-22(21)36-15-17-4-2-1-3-5-17)13-23-25(34)31(14-24(32)33)26(37)38-23/h1-13H,14-16H2,(H,32,33)/b23-13-
- InChIKey
- KWYBOLDSAURJIK-QRVIBDJDSA-N
- Compound name
- 2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[[4-(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 |