CID 135398641

Inosine

Structural Information

Molecular Formula
C10H12N4O5
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKey
UGQMRVRMYYASKQ-KQYNXXCUSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

5125
References

11774
Patents

268.08078 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08806 156.3
[M+Na]+ 291.07000 167.0
[M-H]- 267.07350 156.1
[M+NH4]+ 286.11460 168.3
[M+K]+ 307.04394 163.4
[M+H-H2O]+ 251.07804 149.2
[M+HCOO]- 313.07898 170.6
[M+CH3COO]- 327.09463 167.1
[M+Na-2H]- 289.05545 157.8
[M]+ 268.08023 156.8
[M]- 268.08133 156.8
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