CID 3139406

359910-28-4

Structural Information

Molecular Formula
C20H21N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCO)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C20H21N5O3/c1-23-17-16(18(27)24(2)20(23)28)25(19(22-17)21-10-11-26)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,26H,10-12H2,1-2H3,(H,21,22)
InChIKey
WSYWILYLDARCLK-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylamino)-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

379.16443 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17171 192.9
[M+Na]+ 402.15365 205.2
[M-H]- 378.15715 196.8
[M+NH4]+ 397.19825 202.9
[M+K]+ 418.12759 197.6
[M+H-H2O]+ 362.16169 182.4
[M+HCOO]- 424.16263 211.4
[M+CH3COO]- 438.17828 202.8
[M+Na-2H]- 400.13910 196.7
[M]+ 379.16388 198.7
[M]- 379.16498 198.7
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.