CID 456431

Chembl23402

Structural Information

Molecular Formula
C15H17N7O2
SMILES
COC1=CC(=C(C=C1)OC)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C15H17N7O2/c1-23-9-3-4-11(24-2)10(5-9)18-6-8-7-19-14-12(20-8)13(16)21-15(17)22-14/h3-5,7,18H,6H2,1-2H3,(H4,16,17,19,21,22)
InChIKey
KWOLNABVXFXBBU-UHFFFAOYSA-N
Compound name
6-[(2,5-dimethoxyanilino)methyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.14438 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15166 177.6
[M+Na]+ 350.13360 187.1
[M-H]- 326.13710 180.2
[M+NH4]+ 345.17820 186.3
[M+K]+ 366.10754 181.6
[M+H-H2O]+ 310.14164 166.5
[M+HCOO]- 372.14258 198.1
[M+CH3COO]- 386.15823 187.2
[M+Na-2H]- 348.11905 184.9
[M]+ 327.14383 178.7
[M]- 327.14493 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.