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

Adduct m/z Predicted CCS (Ų)
[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
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.