CID 5516858

Dtxsid901320365

Structural Information

Molecular Formula
C18H20N6O3
SMILES
C/C(=N/NC1=NC2=C(N1CCO)C(=O)NC(=O)N2C)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H20N6O3/c1-12(8-9-13-6-4-3-5-7-13)21-22-17-19-15-14(24(17)10-11-25)16(26)20-18(27)23(15)2/h3-9,25H,10-11H2,1-2H3,(H,19,22)(H,20,26,27)/b9-8+,21-12-
InChIKey
NCAQDGYDADRSGW-QYXBQQPHSA-N
Compound name
7-(2-hydroxyethyl)-3-methyl-8-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

368.1597 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16698 186.4
[M+Na]+ 391.14892 198.4
[M+NH4]+ 386.19352 189.5
[M+K]+ 407.12286 194.8
[M-H]- 367.15242 187.1
[M+Na-2H]- 389.13437 191.0
[M]+ 368.15915 187.7
[M]- 368.16025 187.7
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.