CID 3066535
Brn 5684649
Structural Information
- Molecular Formula
- C29H36N6O3
- SMILES
- CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C(CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)O
- InChI
- InChI=1S/C29H36N6O3/c1-20(2)18-35-27-24(28(37)32(3)29(35)38)30-26(31-27)23(36)19-33-14-16-34(17-15-33)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,23,25,36H,14-19H2,1-3H3,(H,30,31)
- InChIKey
- PHHJXZHANUQJLA-UHFFFAOYSA-N
- Compound name
- 8-[2-(4-benzhydrylpiperazin-1-yl)-1-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 517.29218 | 226.9 |
[M+Na]+ | 539.27412 | 231.3 |
[M-H]- | 515.27762 | 230.2 |
[M+NH4]+ | 534.31872 | 225.1 |
[M+K]+ | 555.24806 | 222.6 |
[M+H-H2O]+ | 499.28216 | 213.1 |
[M+HCOO]- | 561.28310 | 232.5 |
[M+CH3COO]- | 575.29875 | 230.2 |
[M+Na-2H]- | 537.25957 | 221.9 |
[M]+ | 516.28435 | 224.9 |
[M]- | 516.28545 | 224.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.