CID 3154186

476481-12-6

Structural Information

Molecular Formula
C20H27N5O4
SMILES
CC(C)OCC(CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)NC2=O)C)O
InChI
InChI=1S/C20H27N5O4/c1-13(2)29-12-15(26)11-25-16-17(24(3)20(28)23-18(16)27)22-19(25)21-10-9-14-7-5-4-6-8-14/h4-8,13,15,26H,9-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKey
RLQNHYWGURRZCV-UHFFFAOYSA-N
Compound name
7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.2063 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21358 196.2
[M+Na]+ 424.19552 204.1
[M-H]- 400.19902 197.1
[M+NH4]+ 419.24012 203.1
[M+K]+ 440.16946 198.4
[M+H-H2O]+ 384.20356 186.0
[M+HCOO]- 446.20450 212.1
[M+CH3COO]- 460.22015 223.3
[M+Na-2H]- 422.18097 196.6
[M]+ 401.20575 200.9
[M]- 401.20685 200.9
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.