CID 15507916

.beta.-d-glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate

Structural Information

Molecular Formula
C19H22O9S
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)SC2=CC=CC=C2)C(=O)OC)OC(=O)C
InChI
InChI=1S/C19H22O9S/c1-10(20)25-14-15(26-11(2)21)17(27-12(3)22)19(28-16(14)18(23)24-4)29-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/t14-,15-,16-,17+,19-/m0/s1
InChIKey
AXUXNCRKZCBMKR-CWLGOENISA-N
Compound name
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.09845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10573 193.4
[M+Na]+ 449.08767 196.8
[M-H]- 425.09117 199.9
[M+NH4]+ 444.13227 201.8
[M+K]+ 465.06161 198.3
[M+H-H2O]+ 409.09571 185.5
[M+HCOO]- 471.09665 204.4
[M+CH3COO]- 485.11230 223.9
[M+Na-2H]- 447.07312 189.3
[M]+ 426.09790 201.9
[M]- 426.09900 201.9
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.