CID 510946

5'-s-ethenyl-5'-thio-adenosine

Structural Information

Molecular Formula
C12H15N5O3S
SMILES
C=CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H15N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h2,4-6,8-9,12,18-19H,1,3H2,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
RFZKENQHTFFJDA-WOUKDFQISA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethenylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.08957 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09685 168.7
[M+Na]+ 332.07879 179.9
[M-H]- 308.08229 170.7
[M+NH4]+ 327.12339 181.1
[M+K]+ 348.05273 175.3
[M+H-H2O]+ 292.08683 162.1
[M+HCOO]- 354.08777 181.2
[M+CH3COO]- 368.10342 179.3
[M+Na-2H]- 330.06424 167.3
[M]+ 309.08902 171.8
[M]- 309.09012 171.8
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.