CID 483224

Chembl1213500

Structural Information

Molecular Formula
C19H22N8O2
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N4CCOCC4
InChI
InChI=1S/C19H22N8O2/c1-26(11-13-10-22-17-15(23-13)16(20)24-19(21)25-17)14-4-2-12(3-5-14)18(28)27-6-8-29-9-7-27/h2-5,10H,6-9,11H2,1H3,(H4,20,21,22,24,25)
InChIKey
PYWDMFLNLIHFEM-UHFFFAOYSA-N
Compound name
[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.18658 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19386 196.6
[M+Na]+ 417.17580 201.9
[M-H]- 393.17930 201.3
[M+NH4]+ 412.22040 199.0
[M+K]+ 433.14974 197.3
[M+H-H2O]+ 377.18384 182.9
[M+HCOO]- 439.18478 210.0
[M+CH3COO]- 453.20043 203.0
[M+Na-2H]- 415.16125 200.7
[M]+ 394.18603 192.8
[M]- 394.18713 192.8
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

No patent data available for this compound.