CID 3061325

78960-48-2

Structural Information

Molecular Formula
C20H27N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCC3=CC(=C(C=C3)OC)OC)CC(CO)O
InChI
InChI=1S/C20H27N5O6/c1-23-17-16(18(28)24(2)20(23)29)25(10-13(27)11-26)19(22-17)21-8-7-12-5-6-14(30-3)15(9-12)31-4/h5-6,9,13,26-27H,7-8,10-11H2,1-4H3,(H,21,22)
InChIKey
MQKRCGCZLXHDSH-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.19614 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.20342 203.1
[M+Na]+ 456.18536 213.2
[M-H]- 432.18886 205.1
[M+NH4]+ 451.22996 209.3
[M+K]+ 472.15930 208.6
[M+H-H2O]+ 416.19340 193.2
[M+HCOO]- 478.19434 220.0
[M+CH3COO]- 492.20999 231.1
[M+Na-2H]- 454.17081 202.7
[M]+ 433.19559 212.3
[M]- 433.19669 212.3
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.