CID 68165256
Brigatinib
Structural Information
- Molecular Formula
- C29H39ClN7O2P
- SMILES
- CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
- InChI
- InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
- InChIKey
- AILRADAXUVEEIR-UHFFFAOYSA-N
- Compound name
- 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 584.26644 | 242.3 |
[M+Na]+ | 606.24838 | 243.3 |
[M-H]- | 582.25188 | 247.8 |
[M+NH4]+ | 601.29298 | 237.9 |
[M+K]+ | 622.22232 | 235.6 |
[M+H-H2O]+ | 566.25642 | 223.1 |
[M+HCOO]- | 628.25736 | 249.9 |
[M+CH3COO]- | 642.27301 | 262.1 |
[M+Na-2H]- | 604.23383 | 236.9 |
[M]+ | 583.25861 | 237.2 |
[M]- | 583.25971 | 237.2 |