CID 3013722
Chembl368526
Structural Information
- Molecular Formula
- C22H16N4O6S4
- SMILES
- C1=CC(=CC=C1NC(=O)CN2C(=O)/C(=C\3/C(=O)N(C(=S)S3)CC(=O)NC4=CC=C(C=C4)O)/SC2=S)O
- InChI
- InChI=1S/C22H16N4O6S4/c27-13-5-1-11(2-6-13)23-15(29)9-25-19(31)17(35-21(25)33)18-20(32)26(22(34)36-18)10-16(30)24-12-3-7-14(28)8-4-12/h1-8,27-28H,9-10H2,(H,23,29)(H,24,30)/b18-17+
- InChIKey
- KMNJQXDTVGMXGK-ISLYRVAYSA-N
- Compound name
- 2-[(5E)-5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 561.00252 | 223.9 |
[M+Na]+ | 582.98446 | 228.7 |
[M-H]- | 558.98796 | 228.3 |
[M+NH4]+ | 578.02906 | 227.5 |
[M+K]+ | 598.95840 | 217.4 |
[M+H-H2O]+ | 542.99250 | 219.9 |
[M+HCOO]- | 604.99344 | 220.1 |
[M+CH3COO]- | 619.00909 | 243.3 |
[M+Na-2H]- | 580.96991 | 220.3 |
[M]+ | 559.99469 | 220.7 |
[M]- | 559.99579 | 220.7 |