CID 154705017

Gluconapin potassium salt

Structural Information

Molecular Formula
C11H20N2O8S2
SMILES
C=CCC/C(=N/NS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C11H20N2O8S2/c1-2-3-4-7(12-13-23(18,19)20)22-11-10(17)9(16)8(15)6(5-14)21-11/h2,6,8-11,13-17H,1,3-5H2,(H,18,19,20)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKey
WAUIOEAQHORRNE-IIPHORNXSA-N
Compound name
[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino]sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0661 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07338 176.3
[M+Na]+ 395.05532 177.9
[M-H]- 371.05882 172.8
[M+NH4]+ 390.09992 183.5
[M+K]+ 411.02926 173.6
[M+H-H2O]+ 355.06336 169.8
[M+HCOO]- 417.06430 179.4
[M+CH3COO]- 431.07995 208.0
[M+Na-2H]- 393.04077 176.2
[M]+ 372.06555 175.6
[M]- 372.06665 175.6
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.