CID 49767747

[(2r,4r)-4-[2-amino-6-(benzylamino)purin-9-yl]-1,3-dioxolan-2-yl]methanol

Structural Information

Molecular Formula
C16H18N6O3
SMILES
C1[C@@H](O[C@@H](O1)CO)N2C=NC3=C(N=C(N=C32)N)NCC4=CC=CC=C4
InChI
InChI=1S/C16H18N6O3/c17-16-20-14(18-6-10-4-2-1-3-5-10)13-15(21-16)22(9-19-13)11-8-24-12(7-23)25-11/h1-5,9,11-12,23H,6-8H2,(H3,17,18,20,21)/t11-,12-/m1/s1
InChIKey
BLRORAQTNKVIIH-VXGBXAGGSA-N
Compound name
[(2R,4R)-4-[2-amino-6-(benzylamino)purin-9-yl]-1,3-dioxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.14404 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15132 175.8
[M+Na]+ 365.13326 184.2
[M-H]- 341.13676 182.2
[M+NH4]+ 360.17786 184.0
[M+K]+ 381.10720 180.9
[M+H-H2O]+ 325.14130 165.8
[M+HCOO]- 387.14224 194.0
[M+CH3COO]- 401.15789 185.8
[M+Na-2H]- 363.11871 179.0
[M]+ 342.14349 177.2
[M]- 342.14459 177.2
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

No patent data available for this compound.