CID 135494187

Inosine 5'-sulfate

Structural Information

Molecular Formula
C10H12N4O8S
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O
InChI
InChI=1S/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
IGYLPKLXFDOQGM-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

348.0376 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04488 171.4
[M+Na]+ 371.02682 181.8
[M-H]- 347.03032 171.7
[M+NH4]+ 366.07142 180.5
[M+K]+ 387.00076 179.5
[M+H-H2O]+ 331.03486 166.4
[M+HCOO]- 393.03580 180.5
[M+CH3COO]- 407.05145 196.9
[M+Na-2H]- 369.01227 173.0
[M]+ 348.03705 176.6
[M]- 348.03815 176.6
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