CID 1399580

105522-59-6

Structural Information

Molecular Formula
C23H25N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(CCO)CC3=CC=CC=C3)CCOC4=CC=CC=C4
InChI
InChI=1S/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(13-15-32-18-10-6-3-7-11-18)22(24-20)27(12-14-29)16-17-8-4-2-5-9-17/h2-11,29H,12-16H2,1H3,(H,25,30,31)
InChIKey
MABPROHCVFOXIW-UHFFFAOYSA-N
Compound name
8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.19064 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.19792 203.4
[M+Na]+ 458.17986 211.7
[M-H]- 434.18336 208.6
[M+NH4]+ 453.22446 208.8
[M+K]+ 474.15380 204.9
[M+H-H2O]+ 418.18790 191.1
[M+HCOO]- 480.18884 221.6
[M+CH3COO]- 494.20449 211.4
[M+Na-2H]- 456.16531 206.0
[M]+ 435.19009 208.5
[M]- 435.19119 208.5
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.