CID 492408

5'-s-allenylthio adenosine

Structural Information

Molecular Formula
C13H15N5O3S
SMILES
C=C=CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H15N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h3,5-7,9-10,13,19-20H,1,4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey
UZFAWASFVMCUEA-QYVSTXNMSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

321.08957 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09685 173.1
[M+Na]+ 344.07879 184.2
[M-H]- 320.08229 175.0
[M+NH4]+ 339.12339 185.0
[M+K]+ 360.05273 178.8
[M+H-H2O]+ 304.08683 166.4
[M+HCOO]- 366.08777 185.4
[M+CH3COO]- 380.10342 183.3
[M+Na-2H]- 342.06424 171.1
[M]+ 321.08902 175.7
[M]- 321.09012 175.7
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.