CID 492471

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]-butyric acid

Structural Information

Molecular Formula
C17H30O12S
SMILES
CCC(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/C17H30O12S/c1-3-8(15(24)25)30-5-7-9(19)10(20)12(22)17(28-7)29-14-6(4-18)27-16(26-2)13(23)11(14)21/h6-14,16-23H,3-5H2,1-2H3,(H,24,25)/t6-,7-,8?,9+,10+,11-,12-,13-,14-,16-,17+/m1/s1
InChIKey
RRGXHXXGATYJPN-ZHYOEALWSA-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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.14578 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15306 198.7
[M+Na]+ 481.13500 198.1
[M-H]- 457.13850 195.7
[M+NH4]+ 476.17960 199.8
[M+K]+ 497.10894 199.3
[M+H-H2O]+ 441.14304 192.0
[M+HCOO]- 503.14398 196.2
[M+CH3COO]- 517.15963 222.8
[M+Na-2H]- 479.12045 192.0
[M]+ 458.14523 200.2
[M]- 458.14633 200.2
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.