CID 153202307

245550-64-5

Structural Information

Molecular Formula
C12H21NO9S3
SMILES
CS/C=C/CC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C12H21NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,18,19,20)/b5-3+,13-8+
InChIKey
WKDRWPTXVNSBKA-WOXYBUCVSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfanyl-N-sulfooxypent-4-enimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.03784 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04512 185.0
[M+Na]+ 442.02706 185.4
[M-H]- 418.03056 180.0
[M+NH4]+ 437.07166 190.1
[M+K]+ 458.00100 179.3
[M+H-H2O]+ 402.03510 178.5
[M+HCOO]- 464.03604 181.6
[M+CH3COO]- 478.05169 211.8
[M+Na-2H]- 440.01251 184.9
[M]+ 419.03729 185.7
[M]- 419.03839 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.