CID 5311037

Istradefylline

Structural Information

Molecular Formula
C20H24N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C
InChI
InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
InChIKey
IQVRBWUUXZMOPW-PKNBQFBNSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

250
References

3127
Patents

384.17975 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.187026 193.7
[M+Na]+ 407.168968 207.2
[M-H]- 383.172474 198.1
[M+NH4]+ 402.213573 204.0
[M+K]+ 423.142908 201.1
[M+H-H2O]+ 367.177010 183.6
[M+HCOO]- 429.177951 213.4
[M+CH3COO]- 443.193601 223.3
[M+Na-2H]- 405.154416 193.7
[M]+ 384.17920142 204.2
[M]- 384.18029858 204.2
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