CID 440336

S-adenosyl-4-methylthio-2-oxobutanoate

Structural Information

Molecular Formula
C15H20N5O6S
SMILES
C[S+](CCC(=O)C(=O)O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1
InChIKey
UOKVQQMBGVMXPU-CJPDYEHRSA-O
Compound name
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(3-carboxy-3-oxopropyl)-methylsulfanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

398.11343 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12071 185.3
[M+Na]+ 421.10265 193.5
[M+NH4]+ 416.14725 188.2
[M+K]+ 437.07659 196.4
[M-H]- 397.10615 185.4
[M+Na-2H]- 419.08810 184.6
[M]+ 398.11288 186.5
[M]- 398.11398 186.5
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

No patent data available for this compound.