CID 428392

(4-(((2,4-diaminopteridin-6-yl)methyl)amino)phenyl)-n,n-dimethylcarboxamide

Structural Information

Molecular Formula
C16H18N8O
SMILES
CN(C)C(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C16H18N8O/c1-24(2)15(25)9-3-5-10(6-4-9)19-7-11-8-20-14-12(21-11)13(17)22-16(18)23-14/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,22,23)
InChIKey
XQAVCQAHWYHBBJ-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopteridin-6-yl)methylamino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

338.16037 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16765 180.5
[M+Na]+ 361.14959 188.1
[M-H]- 337.15309 184.2
[M+NH4]+ 356.19419 188.7
[M+K]+ 377.12353 183.3
[M+H-H2O]+ 321.15763 169.2
[M+HCOO]- 383.15857 201.3
[M+CH3COO]- 397.17422 225.7
[M+Na-2H]- 359.13504 187.1
[M]+ 338.15982 179.5
[M]- 338.16092 179.5
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