CID 647996

476481-67-1

Structural Information

Molecular Formula
C17H21N5O4
SMILES
CC1=CC(=CC=C1)NC2=NC3=C(N2CC(CO)O)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C17H21N5O4/c1-10-5-4-6-11(7-10)18-16-19-14-13(22(16)8-12(24)9-23)15(25)21(3)17(26)20(14)2/h4-7,12,23-24H,8-9H2,1-3H3,(H,18,19)
InChIKey
IIZXXXHROOXRIO-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

359.15936 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16664 185.4
[M+Na]+ 382.14858 196.9
[M-H]- 358.15208 187.6
[M+NH4]+ 377.19318 194.8
[M+K]+ 398.12252 191.1
[M+H-H2O]+ 342.15662 176.2
[M+HCOO]- 404.15756 203.2
[M+CH3COO]- 418.17321 216.4
[M+Na-2H]- 380.13403 186.7
[M]+ 359.15881 190.6
[M]- 359.15991 190.6
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.