CID 485995

Spd-756

Structural Information

Molecular Formula
C12H16N6O3
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@H]4CO[C@H](O4)CO
InChI
InChI=1S/C12H16N6O3/c13-12-16-10(15-6-1-2-6)9-11(17-12)18(5-14-9)7-4-20-8(3-19)21-7/h5-8,19H,1-4H2,(H3,13,15,16,17)/t7-,8-/m1/s1
InChIKey
ATSMZGDYBPOXMZ-HTQZYQBOSA-N
Compound name
[(2R,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1,3-dioxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

415
Patents

292.1284 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13568 168.5
[M+Na]+ 315.11762 179.5
[M-H]- 291.12112 175.2
[M+NH4]+ 310.16222 174.7
[M+K]+ 331.09156 175.0
[M+H-H2O]+ 275.12566 160.2
[M+HCOO]- 337.12660 186.7
[M+CH3COO]- 351.14225 178.9
[M+Na-2H]- 313.10307 171.3
[M]+ 292.12785 172.1
[M]- 292.12895 172.1
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