CID 209500

Theophylline, 7-(2-(4-benzyl-1-piperazinyl)ethyl)-

Structural Information

Molecular Formula
C20H26N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C20H26N6O2/c1-22-18-17(19(27)23(2)20(22)28)26(15-21-18)13-12-24-8-10-25(11-9-24)14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
InChIKey
HISDWWLNHMDWCQ-UHFFFAOYSA-N
Compound name
7-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

382.21173 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.219006 197.6
[M+Na]+ 405.200948 207.7
[M-H]- 381.204454 200.8
[M+NH4]+ 400.245553 203.9
[M+K]+ 421.174888 199.7
[M+H-H2O]+ 365.208990 184.5
[M+HCOO]- 427.209931 210.8
[M+CH3COO]- 441.225581 205.5
[M+Na-2H]- 403.186396 197.5
[M]+ 382.21118142 199.1
[M]- 382.21227858 199.1
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

patents stripe