CID 44144380

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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1

InChIKey

XZXVRKHUCSXVBM-AWEZNQCLSA-N

Compound name

5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 386.21066 Da
Monoisotopic Mass: 4.9
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]+	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

Literature stripe

Patent stripe