CID 3061142

78740-20-2

Structural Information

Molecular Formula
C17H21N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CC=CC=C3)CC(CO)O
InChI
InChI=1S/C17H21N5O4/c1-20-14-13(15(25)21(2)17(20)26)22(9-12(24)10-23)16(19-14)18-8-11-6-4-3-5-7-11/h3-7,12,23-24H,8-10H2,1-2H3,(H,18,19)
InChIKey
QKNAVASCRUCJEC-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.15936 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.166636 184.4
[M+Na]+ 382.148578 195.0
[M-H]- 358.152084 186.2
[M+NH4]+ 377.193183 193.5
[M+K]+ 398.122518 189.2
[M+H-H2O]+ 342.156620 174.9
[M+HCOO]- 404.157561 202.3
[M+CH3COO]- 418.173211 215.0
[M+Na-2H]- 380.134026 186.5
[M]+ 359.15881142 189.2
[M]- 359.15990858 189.2
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.