CID 439176

Methylthioadenosine

Structural Information

Molecular Formula
C11H15N5O3S
SMILES
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKey
WUUGFSXJNOTRMR-IOSLPCCCSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

528
References

3836
Patents

297.08957 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.096846 164.7
[M+Na]+ 320.078788 176.0
[M-H]- 296.082294 166.8
[M+NH4]+ 315.123393 177.7
[M+K]+ 336.052728 172.2
[M+H-H2O]+ 280.086830 158.2
[M+HCOO]- 342.087771 177.3
[M+CH3COO]- 356.103421 175.7
[M+Na-2H]- 318.064236 163.8
[M]+ 297.08902142 168.1
[M]- 297.09011858 168.1
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