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 192.1
[M+Na]+ 412.15914 202.2
[M-H]- 388.16264 192.7
[M+NH4]+ 407.20374 199.3
[M+K]+ 428.13308 196.4
[M+H-H2O]+ 372.16718 182.8
[M+HCOO]- 434.16812 208.1
[M+CH3COO]- 448.18377 219.6
[M+Na-2H]- 410.14459 192.7
[M]+ 389.16937 197.1
[M]- 389.17047 197.1
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.