CID 989607

8-[(2-furylmethyl)amino]-1,3-dimethyl-7-(1-naphthylmethyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C23H21N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CO3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C23H21N5O3/c1-26-20-19(21(29)27(2)23(26)30)28(22(25-20)24-13-17-10-6-12-31-17)14-16-9-5-8-15-7-3-4-11-18(15)16/h3-12H,13-14H2,1-2H3,(H,24,25)
InChIKey
OQAPAZLSQNEDJK-UHFFFAOYSA-N
Compound name
8-(furan-2-ylmethylamino)-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

415.16443 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17171 200.7
[M+Na]+ 438.15365 214.2
[M-H]- 414.15715 210.7
[M+NH4]+ 433.19825 210.1
[M+K]+ 454.12759 207.6
[M+H-H2O]+ 398.16169 190.0
[M+HCOO]- 460.16263 222.2
[M+CH3COO]- 474.17828 211.7
[M+Na-2H]- 436.13910 203.2
[M]+ 415.16388 209.4
[M]- 415.16498 209.4
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.