CID 128924

5'-thioadenosine

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N
InChI
InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey
HLJHWWUZHBUUAC-KQYNXXCUSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

370
Patents

283.0739 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.081176 160.5
[M+Na]+ 306.063118 172.3
[M-H]- 282.066624 162.8
[M+NH4]+ 301.107723 174.1
[M+K]+ 322.037058 168.7
[M+H-H2O]+ 266.071160 154.2
[M+HCOO]- 328.072101 173.5
[M+CH3COO]- 342.087751 171.9
[M+Na-2H]- 304.048566 160.0
[M]+ 283.07335142 163.6
[M]- 283.07444858 163.6
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