CID 484066
Chembl172791
Structural Information
- Molecular Formula
- C25H22F2N4O3
- SMILES
- CN1C=C(C(=O)C2=C1N=C3C=C(C(=CC3=C2)F)N4CCN(CC4)CC5=CC=C(C=C5)F)C(=O)O
- InChI
- InChI=1S/C25H22F2N4O3/c1-29-14-19(25(33)34)23(32)18-10-16-11-20(27)22(12-21(16)28-24(18)29)31-8-6-30(7-9-31)13-15-2-4-17(26)5-3-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,33,34)
- InChIKey
- NYFYHXIUSGTTHI-UHFFFAOYSA-N
- Compound name
- 7-fluoro-8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 465.17328 | 217.1 |
[M+Na]+ | 487.15522 | 226.7 |
[M-H]- | 463.15872 | 219.5 |
[M+NH4]+ | 482.19982 | 220.6 |
[M+K]+ | 503.12916 | 217.4 |
[M+H-H2O]+ | 447.16326 | 201.5 |
[M+HCOO]- | 509.16420 | 225.2 |
[M+CH3COO]- | 523.17985 | 222.7 |
[M+Na-2H]- | 485.14067 | 216.6 |
[M]+ | 464.16545 | 214.8 |
[M]- | 464.16655 | 214.8 |