CID 168265133

(2s,3r,4s,5s,6r)-2-[[(1r,4r,5r,6s,9s)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C16H26O11
SMILES
CO[C@@H]1[C@H]([C@@]2(CO[C@H]3CC1C2[C@@H](O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5?,6-,7-,8?,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
InChIKey
PQSWEAAJVJWACO-DNWAQALYSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.14752 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15480 185.9
[M+Na]+ 417.13674 190.9
[M-H]- 393.14024 186.8
[M+NH4]+ 412.18134 197.2
[M+K]+ 433.11068 192.9
[M+H-H2O]+ 377.14478 185.8
[M+HCOO]- 439.14572 185.1
[M+CH3COO]- 453.16137 191.6
[M+Na-2H]- 415.12219 190.1
[M]+ 394.14697 187.1
[M]- 394.14807 187.1
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.