CID 11971033

7-((5-(2-diethylaminoethan-1-yl)-1,2,4-oxadiazol-3-yl)methyl)theophylline

Structural Information

Molecular Formula
C16H23N7O3
SMILES
CCN(CC)CCC1=NC(=NO1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C16H23N7O3/c1-5-22(6-2)8-7-12-18-11(19-26-12)9-23-10-17-14-13(23)15(24)21(4)16(25)20(14)3/h10H,5-9H2,1-4H3
InChIKey
HUIROZYYQWTITH-UHFFFAOYSA-N
Compound name
7-[[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

361.18625 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.19353 187.4
[M+Na]+ 384.17547 200.0
[M-H]- 360.17897 191.6
[M+NH4]+ 379.22007 196.4
[M+K]+ 400.14941 196.5
[M+H-H2O]+ 344.18351 177.1
[M+HCOO]- 406.18445 206.9
[M+CH3COO]- 420.20010 222.3
[M+Na-2H]- 382.16092 187.8
[M]+ 361.18570 198.0
[M]- 361.18680 198.0
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

patents stripe