CID 3012229

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

Structural Information

Molecular Formula
C17H16N6O2
SMILES
CC1=C2C(=NC(=NC2=NC=C1CNC3=C(C=CC(=C3)C=O)C=O)N)N
InChI
InChI=1S/C17H16N6O2/c1-9-12(6-21-16-14(9)15(18)22-17(19)23-16)5-20-13-4-10(7-24)2-3-11(13)8-25/h2-4,6-8,20H,5H2,1H3,(H4,18,19,21,22,23)
InChIKey
ZQLZKTUREBXZFA-UHFFFAOYSA-N
Compound name
2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methylamino]terephthalaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.13348 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14076 181.7
[M+Na]+ 359.12270 191.7
[M-H]- 335.12620 185.7
[M+NH4]+ 354.16730 191.4
[M+K]+ 375.09664 185.1
[M+H-H2O]+ 319.13074 171.1
[M+HCOO]- 381.13168 203.2
[M+CH3COO]- 395.14733 221.3
[M+Na-2H]- 357.10815 186.8
[M]+ 336.13293 182.0
[M]- 336.13403 182.0
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.