CID 3040793

7-(2-(1,5-dimethylhexylamino)ethyl)theophylline monohydrochloride

Structural Information

Molecular Formula
C17H29N5O2
SMILES
CC(C)CCCC(C)NCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H29N5O2/c1-12(2)7-6-8-13(3)18-9-10-22-11-19-15-14(22)16(23)21(5)17(24)20(15)4/h11-13,18H,6-10H2,1-5H3
InChIKey
AASZTEKVIZGQPO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(6-methylheptan-2-ylamino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.23212 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.23940 183.5
[M+Na]+ 358.22134 193.3
[M-H]- 334.22484 183.7
[M+NH4]+ 353.26594 195.5
[M+K]+ 374.19528 188.8
[M+H-H2O]+ 318.22938 174.4
[M+HCOO]- 380.23032 201.8
[M+CH3COO]- 394.24597 218.5
[M+Na-2H]- 356.20679 183.5
[M]+ 335.23157 190.7
[M]- 335.23267 190.7
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.