CID 11604740
Chembl380835
Structural Information
- Molecular Formula
- C25H26N4O4
- SMILES
- C1CN(CC2=C1C=C(C=C2)N3CCN(CC3)CC4=CC=CC=C4)C(=O)C5=CC=C(O5)[N+](=O)[O-]
- InChI
- InChI=1S/C25H26N4O4/c30-25(23-8-9-24(33-23)29(31)32)28-11-10-20-16-22(7-6-21(20)18-28)27-14-12-26(13-15-27)17-19-4-2-1-3-5-19/h1-9,16H,10-15,17-18H2
- InChIKey
- YNXMIJVPYQYYNS-UHFFFAOYSA-N
- Compound name
- [6-(4-benzylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-nitrofuran-2-yl)methanone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 447.20268 | 206.4 |
[M+Na]+ | 469.18462 | 207.1 |
[M-H]- | 445.18812 | 215.0 |
[M+NH4]+ | 464.22922 | 209.8 |
[M+K]+ | 485.15856 | 198.4 |
[M+H-H2O]+ | 429.19266 | 197.4 |
[M+HCOO]- | 491.19360 | 217.8 |
[M+CH3COO]- | 505.20925 | 224.5 |
[M+Na-2H]- | 467.17007 | 207.1 |
[M]+ | 446.19485 | 199.3 |
[M]- | 446.19595 | 199.3 |
Literature stripe
Patent stripe
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