CID 6448791

1h-purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(2-fluorophenyl)ethenyl)-7-methyl-, (e)-

Structural Information

Molecular Formula
C20H23FN4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC=CC=C3F)C
InChI
InChI=1S/C20H23FN4O2/c1-4-12-24-18-17(19(26)25(13-5-2)20(24)27)23(3)16(22-18)11-10-14-8-6-7-9-15(14)21/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKey
UQYRSUGVKKOSHI-ZHACJKMWSA-N
Compound name
8-[(E)-2-(2-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

370.1805 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.187776 191.0
[M+Na]+ 393.169718 204.3
[M-H]- 369.173224 193.5
[M+NH4]+ 388.214323 201.8
[M+K]+ 409.143658 196.1
[M+H-H2O]+ 353.177760 179.8
[M+HCOO]- 415.178701 209.4
[M+CH3COO]- 429.194351 220.2
[M+Na-2H]- 391.155166 190.8
[M]+ 370.17995142 197.3
[M]- 370.18104858 197.3
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

patents stripe