CID 3802480

359910-30-8

Structural Information

Molecular Formula
C21H23N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCO)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H23N5O3/c1-24-18-17(19(28)25(2)21(24)29)26(20(23-18)22-11-6-12-27)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,27H,6,11-13H2,1-2H3,(H,22,23)
InChIKey
OHEDRDMXFLBFQR-UHFFFAOYSA-N
Compound name
8-(3-hydroxypropylamino)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.18008 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18736 196.7
[M+Na]+ 416.16930 212.4
[M+NH4]+ 411.21390 201.8
[M+K]+ 432.14324 206.5
[M-H]- 392.17280 199.2
[M+Na-2H]- 414.15475 201.9
[M]+ 393.17953 199.5
[M]- 393.18063 199.5
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.