CID 9548620

Gluconapin

Structural Information

Molecular Formula
C11H19NO9S2
SMILES
C=CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
InChIKey
PLYQBXHVYUJNQB-BZVDQRPCSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypent-4-enimidothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

550
Patents

373.0501 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05738 175.6
[M+Na]+ 396.03932 177.7
[M-H]- 372.04282 172.3
[M+NH4]+ 391.08392 183.0
[M+K]+ 412.01326 174.2
[M+H-H2O]+ 356.04736 169.4
[M+HCOO]- 418.04830 178.1
[M+CH3COO]- 432.06395 204.8
[M+Na-2H]- 394.02477 175.2
[M]+ 373.04955 177.2
[M]- 373.05065 177.2
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.