CID 5742601

Chembl69681

Structural Information

Molecular Formula
C16H20N6O3
SMILES
COC1=CC(=CC(=C1OC)OC)NCC2=CNC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C16H20N6O3/c1-23-10-4-9(5-11(24-2)13(10)25-3)19-6-8-7-20-15-12(8)14(17)21-16(18)22-15/h4-5,7,19H,6H2,1-3H3,(H5,17,18,20,21,22)
InChIKey
KYOXMULHHYZUAQ-UHFFFAOYSA-N
Compound name
5-[(3,4,5-trimethoxyanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

344.1597 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16698 178.9
[M+Na]+ 367.14892 188.6
[M-H]- 343.15242 182.4
[M+NH4]+ 362.19352 189.7
[M+K]+ 383.12286 183.7
[M+H-H2O]+ 327.15696 169.3
[M+HCOO]- 389.15790 201.4
[M+CH3COO]- 403.17355 219.2
[M+Na-2H]- 365.13437 182.7
[M]+ 344.15915 182.1
[M]- 344.16025 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe