CID 154699567

Ns00117326

Structural Information

Molecular Formula
C17H20O9
SMILES
C1CC(=O)OC1CC2=CC(=CC=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17?/m0/s1
InChIKey
DPSUQBKEHXAIDY-CHCGNJSTSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11072 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11800 181.4
[M+Na]+ 391.09994 188.9
[M+NH4]+ 386.14454 184.4
[M+K]+ 407.07388 190.2
[M-H]- 367.10344 184.0
[M+Na-2H]- 389.08539 180.8
[M]+ 368.11017 182.5
[M]- 368.11127 182.5
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.