CID 512584

Chembl72360

Structural Information

Molecular Formula
C17H22N6
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)N(C)C
InChI
InChI=1S/C17H22N6/c1-12-6-8-13(9-7-12)10-23-11-18-14-15(21(2)3)19-17(22(4)5)20-16(14)23/h6-9,11H,10H2,1-5H3
InChIKey
OUVXUEATUPRJBL-UHFFFAOYSA-N
Compound name
2-N,2-N,6-N,6-N-tetramethyl-9-[(4-methylphenyl)methyl]purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.19058 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.19786 176.1
[M+Na]+ 333.17980 185.9
[M-H]- 309.18330 182.3
[M+NH4]+ 328.22440 189.4
[M+K]+ 349.15374 182.1
[M+H-H2O]+ 293.18784 164.9
[M+HCOO]- 355.18878 199.0
[M+CH3COO]- 369.20443 187.7
[M+Na-2H]- 331.16525 180.6
[M]+ 310.19003 181.9
[M]- 310.19113 181.9
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.