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 168.0
[M+Na]+ 318.15365 179.3
[M-H]- 294.15715 169.0
[M+NH4]+ 313.19825 181.5
[M+K]+ 334.12759 176.3
[M+H-H2O]+ 278.16169 159.5
[M+HCOO]- 340.16263 187.8
[M+CH3COO]- 354.17828 209.0
[M+Na-2H]- 316.13910 170.2
[M]+ 295.16388 175.2
[M]- 295.16498 175.2
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.