CID 3076107

7-benzyl-8-(3-n-butylaminopropyl)aminotheophylline hydrochloride

Structural Information

Molecular Formula
C21H30N6O2
SMILES
CCCCNCCCNC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C21H30N6O2/c1-4-5-12-22-13-9-14-23-20-24-18-17(19(28)26(3)21(29)25(18)2)27(20)15-16-10-7-6-8-11-16/h6-8,10-11,22H,4-5,9,12-15H2,1-3H3,(H,23,24)
InChIKey
HNCJLVRLOQEBBG-UHFFFAOYSA-N
Compound name
7-benzyl-8-[3-(butylamino)propylamino]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.243 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.25028 199.7
[M+Na]+ 421.23222 209.2
[M-H]- 397.23572 203.1
[M+NH4]+ 416.27682 208.4
[M+K]+ 437.20616 202.1
[M+H-H2O]+ 381.24026 188.4
[M+HCOO]- 443.24120 220.8
[M+CH3COO]- 457.25685 230.8
[M+Na-2H]- 419.21767 202.1
[M]+ 398.24245 206.4
[M]- 398.24355 206.4
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.