CID 136961851

Chembl3526168

Structural Information

Molecular Formula

C₂₁H₂₁N₅O

SMILES

CCC1=C(C(=NC(=N1)N)N)C#CC(C)C2=C(C=CC(=C2)C3=CC=NC=C3)O

InChI

InChI=1S/C21H21N5O/c1-3-18-16(20(22)26-21(23)25-18)6-4-13(2)17-12-15(5-7-19(17)27)14-8-10-24-11-9-14/h5,7-13,27H,3H2,1-2H3,(H4,22,23,25,26)

InChIKey

ULQGWBPPMOMZGR-UHFFFAOYSA-N

Compound name

2-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4-pyridin-4-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 359.17462 Da
Monoisotopic Mass: 3.2
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]+	360.181896	193.7
[M+Na]+	382.163838	202.4
[M-H]-	358.167344	193.9
[M+NH4]+	377.208443	198.9
[M+K]+	398.137778	193.6
[M+H-H2O]+	342.171880	176.3
[M+HCOO]-	404.172821	205.2
[M+CH3COO]-	418.188471	199.3
[M+Na-2H]-	380.149286	192.5
[M]+	359.17407142	184.7
[M]-	359.17516858	184.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.