CID 428740

Schembl11628913

Structural Information

Molecular Formula
C17H20N8O
SMILES
CCCNC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C17H20N8O/c1-2-7-20-16(26)10-3-5-11(6-4-10)21-8-12-9-22-15-13(23-12)14(18)24-17(19)25-15/h3-6,9,21H,2,7-8H2,1H3,(H,20,26)(H4,18,19,22,24,25)
InChIKey
IJBJBQKBEWLJDU-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopteridin-6-yl)methylamino]-N-propylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

352.176 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18328 183.4
[M+Na]+ 375.16522 190.5
[M-H]- 351.16872 185.5
[M+NH4]+ 370.20982 190.5
[M+K]+ 391.13916 184.2
[M+H-H2O]+ 335.17326 172.1
[M+HCOO]- 397.17420 203.4
[M+CH3COO]- 411.18985 191.5
[M+Na-2H]- 373.15067 190.3
[M]+ 352.17545 181.5
[M]- 352.17655 181.5
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.