CID 259720

.beta.-d-glucopyranoside, phenylmethyl 1-thio-, tetraacetate

Structural Information

Molecular Formula
C21H26O9S
SMILES
CC(=O)OCC1C(C(C(C(O1)SCC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H26O9S/c1-12(22)26-10-17-18(27-13(2)23)19(28-14(3)24)20(29-15(4)25)21(30-17)31-11-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3
InChIKey
UVVCYZREUQWNFB-UHFFFAOYSA-N
Compound name
(3,4,5-triacetyloxy-6-benzylsulfanyloxan-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.12976 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13704 202.3
[M+Na]+ 477.11898 204.8
[M-H]- 453.12248 208.3
[M+NH4]+ 472.16358 209.5
[M+K]+ 493.09292 205.9
[M+H-H2O]+ 437.12702 194.0
[M+HCOO]- 499.12796 212.6
[M+CH3COO]- 513.14361 229.6
[M+Na-2H]- 475.10443 197.2
[M]+ 454.12921 211.5
[M]- 454.13031 211.5
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.