CID 44144379
5-[(3r)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Structural Information
- Molecular Formula
- C24H26N4O
- SMILES
- CC1=CC(=CC(=C1)C2=CC(=CC(=C2)OC)[C@@H](C)C#CC3=C(N=C(N=C3N)N)C)C
- InChI
- InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
- InChIKey
- ATFDKOLABYIYCC-INIZCTEOSA-N
- Compound name
- 5-[(3R)-3-[3-(3,5-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 387.21794 | 203.4 |
[M+Na]+ | 409.19988 | 213.1 |
[M-H]- | 385.20338 | 206.5 |
[M+NH4]+ | 404.24448 | 210.0 |
[M+K]+ | 425.17382 | 204.7 |
[M+H-H2O]+ | 369.20792 | 186.4 |
[M+HCOO]- | 431.20886 | 216.5 |
[M+CH3COO]- | 445.22451 | 233.3 |
[M+Na-2H]- | 407.18533 | 199.5 |
[M]+ | 386.21011 | 197.3 |
[M]- | 386.21121 | 197.3 |