CID 3088756

(rs)-7-beta-diethylaminoethyl-8-(1'-hydroxybut-2'-yl)aminotheophylline hydrochloride

Structural Information

Molecular Formula
C17H30N6O3
SMILES
CCC(CO)NC1=NC2=C(N1CCN(CC)CC)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H30N6O3/c1-6-12(11-24)18-16-19-14-13(15(25)21(5)17(26)20(14)4)23(16)10-9-22(7-2)8-3/h12,24H,6-11H2,1-5H3,(H,18,19)
InChIKey
DRNCLTUBJMWDNF-UHFFFAOYSA-N
Compound name
7-[2-(diethylamino)ethyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.23795 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24523 190.3
[M+Na]+ 389.22717 199.7
[M-H]- 365.23067 191.0
[M+NH4]+ 384.27177 200.8
[M+K]+ 405.20111 196.0
[M+H-H2O]+ 349.23521 181.1
[M+HCOO]- 411.23615 209.8
[M+CH3COO]- 425.25180 227.2
[M+Na-2H]- 387.21262 190.4
[M]+ 366.23740 198.5
[M]- 366.23850 198.5
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.