CID 6181239

7-(2-hydroxyethyl)-3-methyl-8-{(2e)-2-[(2e)-1-methyl-3-phenyl-2-propenylidene]hydrazino}-3,7-dihydro-1h-purine-2,6-dione

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-UJJPUTLFSA-N
Compound name
7-(2-hydroxyethyl)-3-methyl-8-[(2E)-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 187.4
[M+Na]+ 391.14892 197.1
[M-H]- 367.15242 190.0
[M+NH4]+ 386.19352 196.2
[M+K]+ 407.12286 190.0
[M+H-H2O]+ 351.15696 177.0
[M+HCOO]- 413.15790 207.7
[M+CH3COO]- 427.17355 219.2
[M+Na-2H]- 389.13437 190.8
[M]+ 368.15915 190.2
[M]- 368.16025 190.2
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

No patent data available for this compound.