CID 455955

Benzyl 2-s-(.alpha.-d-glucopyranosyl)-2-thio-.beta.-d-glycopyranoside

Structural Information

Molecular Formula
C19H28O10S
SMILES
C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)SC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C19H28O10S/c20-6-10-13(23)15(25)17(18(28-10)27-8-9-4-2-1-3-5-9)30-19-16(26)14(24)12(22)11(7-21)29-19/h1-5,10-26H,6-8H2
InChIKey
IWDQNSPVQYRIKQ-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.14032 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.147596 199.8
[M+Na]+ 471.129538 200.9
[M-H]- 447.133044 200.5
[M+NH4]+ 466.174143 201.5
[M+K]+ 487.103478 199.5
[M+H-H2O]+ 431.137580 192.1
[M+HCOO]- 493.138521 199.7
[M+CH3COO]- 507.154171 218.3
[M+Na-2H]- 469.114986 195.5
[M]+ 448.13977142 198.6
[M]- 448.14086858 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.