CID 135509108

7,8-dihydroinosine

Structural Information

Molecular Formula
C10H14N4O5
SMILES
C1NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
InChI
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKey
ZWTNXGIZBOQCAJ-KQYNXXCUSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

270.0964 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10368 159.7
[M+Na]+ 293.08562 168.0
[M-H]- 269.08912 157.4
[M+NH4]+ 288.13022 170.7
[M+K]+ 309.05956 164.1
[M+H-H2O]+ 253.09366 152.8
[M+HCOO]- 315.09460 169.7
[M+CH3COO]- 329.11025 168.7
[M+Na-2H]- 291.07107 159.0
[M]+ 270.09585 155.8
[M]- 270.09695 155.8
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