CID 3080604

2-methylthioadenosine

Structural Information

Molecular Formula
C11H15N5O4S
SMILES
CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C11H15N5O4S/c1-21-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
InChIKey
AJNDEAZTAFKOOO-KQYNXXCUSA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

540
Patents

313.08447 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09175 170.5
[M+Na]+ 336.07369 180.1
[M+NH4]+ 331.11829 175.1
[M+K]+ 352.04763 179.7
[M-H]- 312.07719 171.1
[M+Na-2H]- 334.05914 170.8
[M]+ 313.08392 172.1
[M]- 313.08502 172.1
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