CID 447724

9-(6-deoxy-beta-d-allofuranosyl)-6-methylpurine

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O
InChI
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1
InChIKey
XJZDIUOABWMPLZ-FHQKJXBVSA-N
Compound name
(2R,3S,4R,5R)-2-[(1R)-1-hydroxyethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

280.11716 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 163.0
[M+Na]+ 303.10638 173.0
[M-H]- 279.10988 164.0
[M+NH4]+ 298.15098 175.3
[M+K]+ 319.08032 170.3
[M+H-H2O]+ 263.11442 155.7
[M+HCOO]- 325.11536 176.9
[M+CH3COO]- 339.13101 173.7
[M+Na-2H]- 301.09183 162.8
[M]+ 280.11661 164.7
[M]- 280.11771 164.7
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