CID 16229

Bamifylline

Structural Information

Molecular Formula
C20H27N5O3
SMILES
CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO
InChI
InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
InChIKey
VVUYEFBRTFASAH-UHFFFAOYSA-N
Compound name
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

64
References

3172
Patents

385.2114 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.21868 194.8
[M+Na]+ 408.20062 205.2
[M-H]- 384.20412 198.5
[M+NH4]+ 403.24522 204.2
[M+K]+ 424.17456 199.5
[M+H-H2O]+ 368.20866 184.1
[M+HCOO]- 430.20960 214.4
[M+CH3COO]- 444.22525 225.8
[M+Na-2H]- 406.18607 195.9
[M]+ 385.21085 202.6
[M]- 385.21195 202.6
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.