CID 135466371
Chembl401085
Structural Information
- Molecular Formula
- C21H27N5O6S
- SMILES
- CC(C)CCN1C(=O)C(=C(C(=N1)C(C)C)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)OCC(=O)N
- InChI
- InChI=1S/C21H27N5O6S/c1-11(2)7-8-26-21(29)17(19(28)18(24-26)12(3)4)20-23-14-6-5-13(32-10-16(22)27)9-15(14)33(30,31)25-20/h5-6,9,11-12,28H,7-8,10H2,1-4H3,(H2,22,27)(H,23,25)
- InChIKey
- RTOLWFABUWFFTN-UHFFFAOYSA-N
- Compound name
- 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propan-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 478.17548 | 208.3 |
[M+Na]+ | 500.15742 | 215.8 |
[M-H]- | 476.16092 | 208.0 |
[M+NH4]+ | 495.20202 | 212.3 |
[M+K]+ | 516.13136 | 210.7 |
[M+H-H2O]+ | 460.16546 | 199.8 |
[M+HCOO]- | 522.16640 | 214.2 |
[M+CH3COO]- | 536.18205 | 237.0 |
[M+Na-2H]- | 498.14287 | 206.9 |
[M]+ | 477.16765 | 213.3 |
[M]- | 477.16875 | 213.3 |