CID 492407

5'-s-propargylthio adenosine

Structural Information

Molecular Formula
C13H15N5O3S
SMILES
C#CCSC[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/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey
XBXUKPOCALYIGN-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(prop-2-ynylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
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 170.1
[M+Na]+ 344.07879 182.0
[M-H]- 320.08229 169.0
[M+NH4]+ 339.12339 179.9
[M+K]+ 360.05273 176.9
[M+H-H2O]+ 304.08683 156.3
[M+HCOO]- 366.08777 176.6
[M+CH3COO]- 380.10342 178.2
[M+Na-2H]- 342.06424 167.3
[M]+ 321.08902 167.2
[M]- 321.09012 167.2
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