CID 452780

2'-benzylamino-da

Structural Information

Molecular Formula
C17H20N6O3
SMILES
C1=CC=C(C=C1)CN[C@@H]2[C@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)CO)O
InChI
InChI=1S/C17H20N6O3/c18-15-13-16(21-8-20-15)23(9-22-13)17-12(14(25)11(7-24)26-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14,17,19,24-25H,6-7H2,(H2,18,20,21)/t11-,12-,14+,17-/m1/s1
InChIKey
GVRDSEPZSRMDCT-ALYFQZSWSA-N
Compound name
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1597 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16698 179.4
[M+Na]+ 379.14892 187.5
[M-H]- 355.15242 184.3
[M+NH4]+ 374.19352 188.0
[M+K]+ 395.12286 182.6
[M+H-H2O]+ 339.15696 169.6
[M+HCOO]- 401.15790 196.8
[M+CH3COO]- 415.17355 188.6
[M+Na-2H]- 377.13437 181.2
[M]+ 356.15915 179.3
[M]- 356.16025 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.