CID 3040787

7-(2-(dodecylamino)ethyl)theophylline

Structural Information

Molecular Formula
C21H37N5O2
SMILES
CCCCCCCCCCCCNCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C21H37N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-22-15-16-26-17-23-19-18(26)20(27)25(3)21(28)24(19)2/h17,22H,4-16H2,1-3H3
InChIKey
SMZXNZSBMIOIRF-UHFFFAOYSA-N
Compound name
7-[2-(dodecylamino)ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.29474 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.30202 200.7
[M+Na]+ 414.28396 209.1
[M-H]- 390.28746 199.8
[M+NH4]+ 409.32856 210.4
[M+K]+ 430.25790 202.6
[M+H-H2O]+ 374.29200 190.3
[M+HCOO]- 436.29294 219.5
[M+CH3COO]- 450.30859 228.5
[M+Na-2H]- 412.26941 200.8
[M]+ 391.29419 210.3
[M]- 391.29529 210.3
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.