CID 3077339

(r,s)-1-n-(theophyllinyl-7'-ethyl)-1-methylamino-2-propanol hydrochloride

Structural Information

Molecular Formula
C13H21N5O3
SMILES
CC(CN(C)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C13H21N5O3/c1-9(19)7-15(2)5-6-18-8-14-11-10(18)12(20)17(4)13(21)16(11)3/h8-9,19H,5-7H2,1-4H3
InChIKey
IIABJEVJJIFUIS-UHFFFAOYSA-N
Compound name
7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.16443 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17171 167.7
[M+Na]+ 318.15365 179.2
[M+NH4]+ 313.19825 171.8
[M+K]+ 334.12759 177.4
[M-H]- 294.15715 166.2
[M+Na-2H]- 316.13910 170.2
[M]+ 295.16388 168.5
[M]- 295.16498 168.5
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.