CID 25093369

5-[(3r)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Structural Information

Molecular Formula
C22H22N4O
SMILES
CC1=C(C(=NC(=N1)N)N)C#C[C@H](C)C2=CC(=CC(=C2)C3=CC=CC=C3)OC
InChI
InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKey
JPENSYBRTSIYGO-AWEZNQCLSA-N
Compound name
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

358.17935 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18663 194.6
[M+Na]+ 381.16857 203.7
[M-H]- 357.17207 197.4
[M+NH4]+ 376.21317 201.8
[M+K]+ 397.14251 195.3
[M+H-H2O]+ 341.17661 177.6
[M+HCOO]- 403.17755 208.5
[M+CH3COO]- 417.19320 201.3
[M+Na-2H]- 379.15402 193.2
[M]+ 358.17880 187.2
[M]- 358.17990 187.2
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