CID 431464

62402-01-1

Structural Information

Molecular Formula
C22H30N6O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CCCNCC(C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C22H30N6O6/c1-25-19-18(20(32)26(2)22(25)33)28(21(24-19)27-8-10-34-11-9-27)7-3-6-23-13-17(31)14-4-5-15(29)16(30)12-14/h4-5,12,17,23,29-31H,3,6-11,13H2,1-2H3
InChIKey
XTDJYRRJDWTRSJ-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.2227 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.22998 215.7
[M+Na]+ 497.21192 226.9
[M+NH4]+ 492.25652 216.9
[M+K]+ 513.18586 225.8
[M-H]- 473.21542 217.3
[M+Na-2H]- 495.19737 216.8
[M]+ 474.22215 217.2
[M]- 474.22325 217.2
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.