CID 44144378

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

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=CC(=C2)OC)[C@@H](C)C#CC3=C(N=C(N=C3N)N)C

InChI

InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1

InChIKey

QVXYJVHNRPNRJL-HNNXBMFYSA-N

Compound name

5-[(3R)-3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 372.195 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	373.20228	199.1
[M+Na]+	395.18422	208.5
[M-H]-	371.18772	202.0
[M+NH4]+	390.22882	206.0
[M+K]+	411.15816	200.1
[M+H-H2O]+	355.19226	182.1
[M+HCOO]-	417.19320	212.6
[M+CH3COO]-	431.20885	205.6
[M+Na-2H]-	393.16967	196.4
[M]+	372.19445	192.3
[M]-	372.19555	192.3

Literature stripe

Patent stripe