CID 3152867

476480-11-2

Structural Information

Molecular Formula
C20H21N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCO)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C20H21N5O3/c1-24-17-16(18(27)23-20(24)28)25(19(22-17)21-10-5-11-26)12-14-8-4-7-13-6-2-3-9-15(13)14/h2-4,6-9,26H,5,10-12H2,1H3,(H,21,22)(H,23,27,28)
InChIKey
VKMOZLIXIFEVIF-UHFFFAOYSA-N
Compound name
8-(3-hydroxypropylamino)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.16443 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17171 191.7
[M+Na]+ 402.15365 206.7
[M+NH4]+ 397.19825 196.7
[M+K]+ 418.12759 201.3
[M-H]- 378.15715 193.7
[M+Na-2H]- 400.13910 197.0
[M]+ 379.16388 194.3
[M]- 379.16498 194.3
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.