CID 492468

2-[(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]-propionic acid

Structural Information

Molecular Formula
C16H28O12S
SMILES
CC(C(=O)O)SC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC)CO)O)O)O
InChI
InChI=1S/C16H28O12S/c1-5(14(23)24)29-4-7-8(18)9(19)11(21)16(27-7)28-13-6(3-17)26-15(25-2)12(22)10(13)20/h5-13,15-22H,3-4H2,1-2H3,(H,23,24)/t5?,6-,7-,8+,9+,10-,11-,12-,13-,15-,16+/m1/s1
InChIKey
XZXMPLIPAFMGME-IKEJEUIBSA-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.13016 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.13744 194.6
[M+Na]+ 467.11938 194.5
[M-H]- 443.12288 191.8
[M+NH4]+ 462.16398 196.3
[M+K]+ 483.09332 195.9
[M+H-H2O]+ 427.12742 188.1
[M+HCOO]- 489.12836 192.5
[M+CH3COO]- 503.14401 220.0
[M+Na-2H]- 465.10483 188.4
[M]+ 444.12961 195.9
[M]- 444.13071 195.9
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.