CID 3076105

7-benzyl-8-(2-n,n-di-n-butylaminoethyl)aminotheophylline hydromaleate

Structural Information

Molecular Formula
C24H36N6O2
SMILES
CCCCN(CCCC)CCNC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C24H36N6O2/c1-5-7-15-29(16-8-6-2)17-14-25-23-26-21-20(22(31)28(4)24(32)27(21)3)30(23)18-19-12-10-9-11-13-19/h9-13H,5-8,14-18H2,1-4H3,(H,25,26)
InChIKey
YORVUQFXJKQSKB-UHFFFAOYSA-N
Compound name
7-benzyl-8-[2-(dibutylamino)ethylamino]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.28998 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.29726 213.0
[M+Na]+ 463.27920 221.2
[M-H]- 439.28270 217.2
[M+NH4]+ 458.32380 220.5
[M+K]+ 479.25314 214.8
[M+H-H2O]+ 423.28724 200.9
[M+HCOO]- 485.28818 233.5
[M+CH3COO]- 499.30383 242.6
[M+Na-2H]- 461.26465 213.1
[M]+ 440.28943 221.8
[M]- 440.29053 221.8
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.