CID 13342874

(s)-5'-deoxy-5'-(methylsulfinyl)adenosine

Structural Information

Molecular Formula
C11H15N5O4S
SMILES
CS(=O)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)
InChIKey
WXOJULRVRHWMGT-UHFFFAOYSA-N
Compound name
2-(6-aminopurin-9-yl)-5-(methylsulfinylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

313.08447 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09175 167.8
[M+Na]+ 336.07369 178.5
[M-H]- 312.07719 170.0
[M+NH4]+ 331.11829 179.8
[M+K]+ 352.04763 175.4
[M+H-H2O]+ 296.08173 161.4
[M+HCOO]- 358.08267 179.6
[M+CH3COO]- 372.09832 178.4
[M+Na-2H]- 334.05914 166.1
[M]+ 313.08392 171.3
[M]- 313.08502 171.3
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

No patent data available for this compound.