CID 162345408

Ns00133252

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₅

SMILES

COC1=C(C(=C(C(=C1O)CC2=CN=C(N=C2N)N)O)OC)OC

InChI

InChI=1S/C14H18N4O5/c1-21-10-8(19)7(9(20)11(22-2)12(10)23-3)4-6-5-17-14(16)18-13(6)15/h5,19-20H,4H2,1-3H3,(H4,15,16,17,18)

InChIKey

PKGNFGFABNKBKR-UHFFFAOYSA-N

Compound name

2-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5,6-trimethoxybenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.12772 Da
Monoisotopic Mass: 0.6
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]+	323.134996	175.2
[M+Na]+	345.116938	184.8
[M-H]-	321.120444	177.5
[M+NH4]+	340.161543	185.2
[M+K]+	361.090878	181.5
[M+H-H2O]+	305.124980	166.2
[M+HCOO]-	367.125921	195.4
[M+CH3COO]-	381.141571	211.8
[M+Na-2H]-	343.102386	176.2
[M]+	322.12717142	178.1
[M]-	322.12826858	178.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.