CID 3046583

62401-98-3

Structural Information

Molecular Formula
C18H23N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CNCC(C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C18H23N5O6/c1-21-16-15(17(28)22(2)18(21)29)23(9-20-16)8-11(24)6-19-7-14(27)10-3-4-12(25)13(26)5-10/h3-5,9,11,14,19,24-27H,6-8H2,1-2H3
InChIKey
LQTVHVZTSQRUOC-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.16483 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17211 195.5
[M+Na]+ 428.15405 205.9
[M+NH4]+ 423.19865 196.8
[M+K]+ 444.12799 205.9
[M-H]- 404.15755 193.6
[M+Na-2H]- 426.13950 196.6
[M]+ 405.16428 195.8
[M]- 405.16538 195.8
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.