CID 9953065

Derenofylline

Structural Information

Molecular Formula
C18H20N4O
SMILES
C1CC(CCC1NC2=NC(=NC3=C2C=CN3)C4=CC=CC=C4)O
InChI
InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
InChIKey
RBZNJGHIKXAKQE-UHFFFAOYSA-N
Compound name
4-[(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

464
Patents

308.1637 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.17098 173.4
[M+Na]+ 331.15292 187.1
[M+NH4]+ 326.19752 181.1
[M+K]+ 347.12686 181.2
[M-H]- 307.15642 178.4
[M+Na-2H]- 329.13837 181.7
[M]+ 308.16315 176.6
[M]- 308.16425 176.6
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