CID 4592

Olomoucine

Structural Information

Molecular Formula
C15H18N6O
SMILES
CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3
InChI
InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
InChIKey
GTVPOLSIJWJJNY-UHFFFAOYSA-N
Compound name
2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

333
References

4530
Patents

298.1542 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16148 168.6
[M+Na]+ 321.14342 181.7
[M+NH4]+ 316.18802 174.7
[M+K]+ 337.11736 176.8
[M-H]- 297.14692 171.3
[M+Na-2H]- 319.12887 176.2
[M]+ 298.15365 171.0
[M]- 298.15475 171.0
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