CID 456430

Chembl23459

Structural Information

Molecular Formula

C₁₆H₁₉N₇O₃

SMILES

COC1=CC(=CC(=C1OC)OC)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C16H19N7O3/c1-24-10-4-8(5-11(25-2)13(10)26-3)19-6-9-7-20-15-12(21-9)14(17)22-16(18)23-15/h4-5,7,19H,6H2,1-3H3,(H4,17,18,20,22,23)

InChIKey

RYDOGGFBCPAZMS-UHFFFAOYSA-N

Compound name

6-[(3,4,5-trimethoxyanilino)methyl]pteridine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 357.15494 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]+	358.16222	186.0
[M+Na]+	380.14416	195.6
[M-H]-	356.14766	188.8
[M+NH4]+	375.18876	193.6
[M+K]+	396.11810	190.7
[M+H-H2O]+	340.15220	174.7
[M+HCOO]-	402.15314	206.2
[M+CH3COO]-	416.16879	224.8
[M+Na-2H]-	378.12961	192.0
[M]+	357.15439	189.2
[M]-	357.15549	189.2

Literature stripe

literature stripe

Patent stripe

patents stripe