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

compound 2d structure
1
Annotation Hits

1
References

4
Patents

386.21066 Da
Monoisotopic Mass

4.9
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe