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

3306
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

literature stripe

Patent stripe

patents stripe