CID 14390045

Gluconapoleiferin

Structural Information

Molecular Formula
C12H21NO10S2
SMILES
C=CCC(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+
InChIKey
ZEGLQSKFSKZGRO-MDWZMJQESA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0607 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06798 180.9
[M+Na]+ 426.04992 181.3
[M-H]- 402.05342 175.8
[M+NH4]+ 421.09452 186.1
[M+K]+ 442.02386 178.3
[M+H-H2O]+ 386.05796 174.7
[M+HCOO]- 448.05890 180.9
[M+CH3COO]- 462.07455 209.4
[M+Na-2H]- 424.03537 179.6
[M]+ 403.06015 182.0
[M]- 403.06125 182.0
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.