CID 3010179

112089-22-2

Structural Information

Molecular Formula
C21H21N5O
SMILES
CN(C)C1=NC=NC2=C1N=CN2CC3=CC(=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C21H21N5O/c1-25(2)20-19-21(23-14-22-20)26(15-24-19)12-17-9-6-10-18(11-17)27-13-16-7-4-3-5-8-16/h3-11,14-15H,12-13H2,1-2H3
InChIKey
INDGKQDPDPXJFD-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(3-phenylmethoxyphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

359.17462 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.181896 186.6
[M+Na]+ 382.163838 195.3
[M-H]- 358.167344 193.7
[M+NH4]+ 377.208443 196.3
[M+K]+ 398.137778 189.1
[M+H-H2O]+ 342.171880 173.8
[M+HCOO]- 404.172821 207.7
[M+CH3COO]- 418.188471 196.6
[M+Na-2H]- 380.149286 192.0
[M]+ 359.17407142 191.1
[M]- 359.17516858 191.1
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.