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

165
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

No literature data available for this compound.

Patent stripe

patents stripe