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]+ 449.14760 199.8
[M+Na]+ 471.12954 200.9
[M-H]- 447.13304 200.5
[M+NH4]+ 466.17414 201.5
[M+K]+ 487.10348 199.5
[M+H-H2O]+ 431.13758 192.1
[M+HCOO]- 493.13852 199.7
[M+CH3COO]- 507.15417 218.3
[M+Na-2H]- 469.11499 195.5
[M]+ 448.13977 198.6
[M]- 448.14087 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.