CID 3040795

7-(2-(1,5-dimethyl-5-hydroxyhexylamino)ethyl)theophylline monohydrochloride

Structural Information

Molecular Formula
C17H29N5O3
SMILES
CC(CCCC(C)(C)O)NCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H29N5O3/c1-12(7-6-8-17(2,3)25)18-9-10-22-11-19-14-13(22)15(23)21(5)16(24)20(14)4/h11-12,18,25H,6-10H2,1-5H3
InChIKey
QLDPIEOVSBQPIG-UHFFFAOYSA-N
Compound name
7-[2-[(6-hydroxy-6-methylheptan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.22705 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.23433 188.4
[M+Na]+ 374.21627 198.0
[M-H]- 350.21977 187.6
[M+NH4]+ 369.26087 199.1
[M+K]+ 390.19021 193.5
[M+H-H2O]+ 334.22431 180.1
[M+HCOO]- 396.22525 204.7
[M+CH3COO]- 410.24090 217.9
[M+Na-2H]- 372.20172 190.2
[M]+ 351.22650 195.1
[M]- 351.22760 195.1
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.