CID 54587747
Chembl1770659
Structural Information
- Molecular Formula
- C26H30BClN4O6S
- SMILES
- B(C1=CC(=CC=C1)CS(=O)(=O)N2CCN(CC2)C3=C(C(=O)N(N=C3)C4=CC(=CC=C4)Cl)OC5CCCC5)(O)O
- InChI
- InChI=1S/C26H30BClN4O6S/c28-21-7-4-8-22(16-21)32-26(33)25(38-23-9-1-2-10-23)24(17-29-32)30-11-13-31(14-12-30)39(36,37)18-19-5-3-6-20(15-19)27(34)35/h3-8,15-17,23,34-35H,1-2,9-14,18H2
- InChIKey
- BGFRXJYONBMRPT-UHFFFAOYSA-N
- Compound name
- [3-[[4-[1-(3-chlorophenyl)-5-cyclopentyloxy-6-oxopyridazin-4-yl]piperazin-1-yl]sulfonylmethyl]phenyl]boronic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 573.17403 | 227.0 |
[M+Na]+ | 595.15597 | 230.7 |
[M-H]- | 571.15947 | 234.5 |
[M+NH4]+ | 590.20057 | 225.9 |
[M+K]+ | 611.12991 | 224.4 |
[M+H-H2O]+ | 555.16401 | 215.8 |
[M+HCOO]- | 617.16495 | 226.1 |
[M+CH3COO]- | 631.18060 | 230.8 |
[M+Na-2H]- | 593.14142 | 222.5 |
[M]+ | 572.16620 | 227.0 |
[M]- | 572.16730 | 227.0 |
Literature stripe
Patent stripe
No patent data available for this compound.