CID 118753281

Chembl3527261

Structural Information

Molecular Formula

C₂₁H₂₁N₅O₂

SMILES

CC1=C(C(=NC(=N1)N)N)C#CC(C)C2=CC(=CC(=C2)C3=CC=[N+](C=C3)[O-])OC

InChI

InChI=1S/C21H21N5O2/c1-13(4-5-19-14(2)24-21(23)25-20(19)22)16-10-17(12-18(11-16)28-3)15-6-8-26(27)9-7-15/h6-13H,1-3H3,(H4,22,23,24,25)

InChIKey

DBVPTSHVZYEAGO-UHFFFAOYSA-N

Compound name

5-[3-[3-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]-6-methylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 375.16953 Da
Monoisotopic Mass: 2.1
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]+	376.176806	198.1
[M+Na]+	398.158748	206.2
[M-H]-	374.162254	198.4
[M+NH4]+	393.203353	202.2
[M+K]+	414.132688	193.9
[M+H-H2O]+	358.166790	184.5
[M+HCOO]-	420.167731	209.8
[M+CH3COO]-	434.183381	219.1
[M+Na-2H]-	396.144196	198.2
[M]+	375.16898142	188.5
[M]-	375.17007858	188.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.