CID 135538659

Carbocyclic-xyloguanosine

Structural Information

Molecular Formula
C11H15N5O4
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1N2C=NC3=C2N=C(NC3=O)N)O)O)CO
InChI
InChI=1S/C11H15N5O4/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h3-5,7-8,17-19H,1-2H2,(H3,12,14,15,20)/t4-,5-,7+,8+/m1/s1
InChIKey
KIDOTSCXAILVGR-KYNKHSRBSA-N
Compound name
2-amino-9-[(1R,2S,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

281.1124 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 161.8
[M+Na]+ 304.10162 172.0
[M-H]- 280.10512 160.9
[M+NH4]+ 299.14622 174.3
[M+K]+ 320.07556 166.7
[M+H-H2O]+ 264.10966 154.5
[M+HCOO]- 326.11060 177.0
[M+CH3COO]- 340.12625 171.7
[M+Na-2H]- 302.08707 161.6
[M]+ 281.11185 159.6
[M]- 281.11295 159.6
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