CID 3040786

7-(2-(hexadecylamino)ethyl)theophylline

Structural Information

Molecular Formula
C25H45N5O2
SMILES
CCCCCCCCCCCCCCCCNCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C25H45N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-30-21-27-23-22(30)24(31)29(3)25(32)28(23)2/h21,26H,4-20H2,1-3H3
InChIKey
RGKLYNQJTINBKG-UHFFFAOYSA-N
Compound name
7-[2-(hexadecylamino)ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.35733 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.36461 217.8
[M+Na]+ 470.34655 224.3
[M-H]- 446.35005 216.0
[M+NH4]+ 465.39115 225.1
[M+K]+ 486.32049 217.0
[M+H-H2O]+ 430.35459 206.5
[M+HCOO]- 492.35553 235.1
[M+CH3COO]- 506.37118 240.0
[M+Na-2H]- 468.33200 215.8
[M]+ 447.35678 228.7
[M]- 447.35788 228.7
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.