CID 136368251

Aeol10113

Structural Information

Molecular Formula
C13H17N5O5
SMILES
C1CC1[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C3N=C(NC4=O)N
InChI
InChI=1S/C13H17N5O5/c14-12-16-10-7(11(22)17-12)15-4-18(10)13(5-1-2-5)9(21)8(20)6(3-19)23-13/h4-6,8-9,19-21H,1-3H2,(H3,14,16,17,22)/t6-,8-,9-,13-/m1/s1
InChIKey
UXOOFJVPDITLTD-HTVVRFAVSA-N
Compound name
2-amino-9-[(2R,3R,4S,5R)-2-cyclopropyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

182
Patents

323.12296 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13024 174.2
[M+Na]+ 346.11218 186.3
[M-H]- 322.11568 177.5
[M+NH4]+ 341.15678 181.0
[M+K]+ 362.08612 179.7
[M+H-H2O]+ 306.12022 168.5
[M+HCOO]- 368.12116 187.7
[M+CH3COO]- 382.13681 183.5
[M+Na-2H]- 344.09763 174.8
[M]+ 323.12241 176.7
[M]- 323.12351 176.7
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