CID 649234

7-benzyl-1,3-dimethyl-8-morpholin-4-ylmethyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C19H23N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC4=CC=CC=C4
InChI
InChI=1S/C19H23N5O3/c1-21-17-16(18(25)22(2)19(21)26)24(12-14-6-4-3-5-7-14)15(20-17)13-23-8-10-27-11-9-23/h3-7H,8-13H2,1-2H3
InChIKey
ANSJTDUMTDUZBT-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

369.18008 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.187356 191.7
[M+Na]+ 392.169298 202.3
[M-H]- 368.172804 197.1
[M+NH4]+ 387.213903 198.5
[M+K]+ 408.143238 196.5
[M+H-H2O]+ 352.177340 179.4
[M+HCOO]- 414.178281 206.0
[M+CH3COO]- 428.193931 200.9
[M+Na-2H]- 390.154746 192.4
[M]+ 369.17953142 194.4
[M]- 369.18062858 194.4
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.