CID 10041129

5'-s-ethyl-5'-thioadenosine

Structural Information

Molecular Formula
C12H17N5O3S
SMILES
CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
HMXHURAGFHWODC-WOUKDFQISA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

59
Patents

311.10522 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11250 170.5
[M+Na]+ 334.09444 180.6
[M+NH4]+ 329.13904 175.8
[M+K]+ 350.06838 178.9
[M-H]- 310.09794 171.9
[M+Na-2H]- 332.07989 171.8
[M]+ 311.10467 172.4
[M]- 311.10577 172.4
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