CID 3061324

78960-47-1

Structural Information

Molecular Formula
C16H19N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC3=CC=CC=C3)CC(CO)O
InChI
InChI=1S/C16H19N5O4/c1-19-13-12(14(24)20(2)16(19)25)21(8-11(23)9-22)15(18-13)17-10-6-4-3-5-7-10/h3-7,11,22-23H,8-9H2,1-2H3,(H,17,18)
InChIKey
ZXTVYYARXMAMBL-UHFFFAOYSA-N
Compound name
8-anilino-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1437 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15098 180.1
[M+Na]+ 368.13292 191.2
[M-H]- 344.13642 182.0
[M+NH4]+ 363.17752 189.7
[M+K]+ 384.10686 185.5
[M+H-H2O]+ 328.14096 170.8
[M+HCOO]- 390.14190 198.3
[M+CH3COO]- 404.15755 212.1
[M+Na-2H]- 366.11837 182.7
[M]+ 345.14315 184.5
[M]- 345.14425 184.5
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.