CID 3051234

Theophylline, 7-(2-hydroxy-3-(4-(p-xylyl)-1-piperazinyl)propyl)-

Structural Information

Molecular Formula
C22H30N6O3
SMILES
CC1=CC(=C(C=C1)C)N2CCN(CC2)CC(CN3C=NC4=C3C(=O)N(C(=O)N4C)C)O
InChI
InChI=1S/C22H30N6O3/c1-15-5-6-16(2)18(11-15)27-9-7-26(8-10-27)12-17(29)13-28-14-23-20-19(28)21(30)25(4)22(31)24(20)3/h5-6,11,14,17,29H,7-10,12-13H2,1-4H3
InChIKey
UNUAJHIIQCEEAK-UHFFFAOYSA-N
Compound name
7-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.23795 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24523 209.9
[M+Na]+ 449.22717 219.7
[M-H]- 425.23067 212.5
[M+NH4]+ 444.27177 214.0
[M+K]+ 465.20111 211.9
[M+H-H2O]+ 409.23521 197.7
[M+HCOO]- 471.23615 220.1
[M+CH3COO]- 485.25180 216.7
[M+Na-2H]- 447.21262 206.1
[M]+ 426.23740 212.0
[M]- 426.23850 212.0
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

No patent data available for this compound.