CID 3046582

D 3993

Structural Information

Molecular Formula
C18H23N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CNCC(C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)9-13(25)7-19-8-14(26)11-3-5-12(24)6-4-11/h3-6,10,13-14,19,24-26H,7-9H2,1-2H3
InChIKey
HQNBNESOAWELHK-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.16992 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.177196 190.8
[M+Na]+ 412.159138 199.7
[M-H]- 388.162644 191.2
[M+NH4]+ 407.203743 197.6
[M+K]+ 428.133078 194.5
[M+H-H2O]+ 372.167180 181.4
[M+HCOO]- 434.168121 205.9
[M+CH3COO]- 448.183771 219.2
[M+Na-2H]- 410.144586 191.2
[M]+ 389.16937142 194.9
[M]- 389.17046858 194.9
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.