CID 14574455

Glucohesperalin

Structural Information

Molecular Formula
C14H27NO10S3
SMILES
CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+
InChIKey
OOGAQHVYHLPICD-XNTDXEJSSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-methylsulfinyl-N-sulfooxyheptanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

465.0797 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.08698 194.1
[M+Na]+ 488.06892 192.6
[M-H]- 464.07242 188.5
[M+NH4]+ 483.11352 197.1
[M+K]+ 504.04286 187.5
[M+H-H2O]+ 448.07696 187.2
[M+HCOO]- 510.07790 189.3
[M+CH3COO]- 524.09355 221.3
[M+Na-2H]- 486.05437 193.4
[M]+ 465.07915 196.4
[M]- 465.08025 196.4
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.