CID 655909

1,3-dimethyl-8-morpholin-4-ylmethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C21H27N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CCCC4=CC=CC=C4
InChI
InChI=1S/C21H27N5O3/c1-23-19-18(20(27)24(2)21(23)28)26(10-6-9-16-7-4-3-5-8-16)17(22-19)15-25-11-13-29-14-12-25/h3-5,7-8H,6,9-15H2,1-2H3
InChIKey
JIBCZAISBXNRDV-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

397.2114 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.21868 200.3
[M+Na]+ 420.20062 209.9
[M-H]- 396.20412 205.3
[M+NH4]+ 415.24522 206.0
[M+K]+ 436.17456 203.8
[M+H-H2O]+ 380.20866 187.6
[M+HCOO]- 442.20960 213.9
[M+CH3COO]- 456.22525 208.6
[M+Na-2H]- 418.18607 200.0
[M]+ 397.21085 203.6
[M]- 397.21195 203.6
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.