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

literature stripe

Patent stripe

patents stripe