CID 202621

1h-purine-2,6-dione, 3,7-dihydro-7-(3-((2-(3,4-dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)-1,3-dimethyl-, monohydrochloride, (s)-

Structural Information

Molecular Formula
C18H23N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC[C@H](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)7-3-6-19-9-14(26)11-4-5-12(24)13(25)8-11/h4-5,8,10,14,19,24-26H,3,6-7,9H2,1-2H3/t14-/m1/s1
InChIKey
CKDJVBIDQUHGSK-CQSZACIVSA-N
Compound name
7-[3-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]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

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17720 193.2
[M+Na]+ 412.15914 205.0
[M+NH4]+ 407.20374 195.6
[M+K]+ 428.13308 203.2
[M-H]- 388.16264 192.4
[M+Na-2H]- 410.14459 195.5
[M]+ 389.16937 194.2
[M]- 389.17047 194.2
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.