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]+ 360.18190 186.6
[M+Na]+ 382.16384 195.3
[M-H]- 358.16734 193.7
[M+NH4]+ 377.20844 196.3
[M+K]+ 398.13778 189.1
[M+H-H2O]+ 342.17188 173.8
[M+HCOO]- 404.17282 207.7
[M+CH3COO]- 418.18847 196.6
[M+Na-2H]- 380.14929 192.0
[M]+ 359.17407 191.1
[M]- 359.17517 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.