CID 5374479

(e)-7-methyl-8-(3-nitrostyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C20H23N5O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=CC=C3)[N+](=O)[O-])C
InChI
InChI=1S/C20H23N5O4/c1-4-11-23-18-17(19(26)24(12-5-2)20(23)27)22(3)16(21-18)10-9-14-7-6-8-15(13-14)25(28)29/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKey
FSQZXSLHVPLXTR-MDZDMXLPSA-N
Compound name
7-methyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

397.17502 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18230 197.3
[M+Na]+ 420.16424 207.8
[M-H]- 396.16774 201.4
[M+NH4]+ 415.20884 205.7
[M+K]+ 436.13818 196.8
[M+H-H2O]+ 380.17228 191.1
[M+HCOO]- 442.17322 217.5
[M+CH3COO]- 456.18887 218.9
[M+Na-2H]- 418.14969 200.7
[M]+ 397.17447 202.5
[M]- 397.17557 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe