CID 455950

Thionigerose-beta

Structural Information

Molecular Formula
C12H22O10S
SMILES
C(C1C(C(C(C(O1)O)O)SC2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2
InChIKey
XRTVCRDMGYFFNB-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.09335 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10063 177.0
[M+Na]+ 381.08257 179.5
[M-H]- 357.08607 173.7
[M+NH4]+ 376.12717 182.1
[M+K]+ 397.05651 178.1
[M+H-H2O]+ 341.09061 171.2
[M+HCOO]- 403.09155 176.1
[M+CH3COO]- 417.10720 199.7
[M+Na-2H]- 379.06802 172.9
[M]+ 358.09280 174.1
[M]- 358.09390 174.1
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.