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]+ 360.166636 185.4
[M+Na]+ 382.148578 196.9
[M-H]- 358.152084 187.6
[M+NH4]+ 377.193183 194.8
[M+K]+ 398.122518 191.1
[M+H-H2O]+ 342.156620 176.2
[M+HCOO]- 404.157561 203.2
[M+CH3COO]- 418.173211 216.4
[M+Na-2H]- 380.134026 186.7
[M]+ 359.15881142 190.6
[M]- 359.15990858 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.