CID 457348

4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]-

Structural Information

Molecular Formula
C19H22N6O4
SMILES
CC1=C2C(=NC(=NC2=NC=C1CNC3=C(C=C(C=C3OC)C(=O)OC)OC)N)N
InChI
InChI=1S/C19H22N6O4/c1-9-11(8-23-17-14(9)16(20)24-19(21)25-17)7-22-15-12(27-2)5-10(18(26)29-4)6-13(15)28-3/h5-6,8,22H,7H2,1-4H3,(H4,20,21,23,24,25)
InChIKey
COIIZIKRSCZREL-UHFFFAOYSA-N
Compound name
methyl 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]-3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.17026 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17754 197.9
[M+Na]+ 421.15948 206.6
[M-H]- 397.16298 202.0
[M+NH4]+ 416.20408 205.1
[M+K]+ 437.13342 202.6
[M+H-H2O]+ 381.16752 186.8
[M+HCOO]- 443.16846 217.7
[M+CH3COO]- 457.18411 234.2
[M+Na-2H]- 419.14493 200.3
[M]+ 398.16971 201.9
[M]- 398.17081 201.9
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.