CID 492474

[(2s,3r,4s,5r,6r)-6-((2r,3s,4r,5r,6r)-4,5-dihydroxy-2-hydroxymethyl-6-methoxy-tetrahydro-pyran-3-yloxy)-3,4,5-trihydroxy-tetrahydro-pyran-2-ylmethylsulfanyl]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C21H30O12S
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CSC(C3=CC=CC=C3)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C21H30O12S/c1-30-20-16(27)14(25)17(10(7-22)31-20)33-21-15(26)13(24)12(23)11(32-21)8-34-18(19(28)29)9-5-3-2-4-6-9/h2-6,10-18,20-27H,7-8H2,1H3,(H,28,29)/t10-,11-,12+,13+,14-,15-,16-,17-,18?,20-,21+/m1/s1
InChIKey
JCKWTMKGJNVUDT-DMXCSQHRSA-N
Compound name
2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.14578 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.15306 209.9
[M+Na]+ 529.13500 208.8
[M-H]- 505.13850 210.1
[M+NH4]+ 524.17960 208.6
[M+K]+ 545.10894 209.8
[M+H-H2O]+ 489.14304 201.9
[M+HCOO]- 551.14398 207.7
[M+CH3COO]- 565.15963 231.1
[M+Na-2H]- 527.12045 203.9
[M]+ 506.14523 210.5
[M]- 506.14633 210.5
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.