CID 160355
Roscovitine
Structural Information
- Molecular Formula
- C19H26N6O
- SMILES
- CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
- InChI
- InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
- InChIKey
- BTIHMVBBUGXLCJ-OAHLLOKOSA-N
- Compound name
- (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 355.22408 | 185.9 |
[M+Na]+ | 377.20602 | 192.3 |
[M-H]- | 353.20952 | 187.5 |
[M+NH4]+ | 372.25062 | 194.9 |
[M+K]+ | 393.17996 | 186.5 |
[M+H-H2O]+ | 337.21406 | 175.0 |
[M+HCOO]- | 399.21500 | 204.0 |
[M+CH3COO]- | 413.23065 | 219.8 |
[M+Na-2H]- | 375.19147 | 189.4 |
[M]+ | 354.21625 | 187.9 |
[M]- | 354.21735 | 187.9 |