CID 171364892

Chebi:229974

Structural Information

Molecular Formula
C16H22O10
SMILES
COC1=C(C=CC(=C1)C(CC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C16H22O10/c1-24-10-4-7(8(18)5-12(19)20)2-3-9(10)25-16-15(23)14(22)13(21)11(6-17)26-16/h2-4,8,11,13-18,21-23H,5-6H2,1H3,(H,19,20)/t8?,11-,13-,14+,15-,16-/m1/s1
InChIKey
VCZRWMYTVKRCOI-VALWFRSZSA-N
Compound name
3-hydroxy-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1213 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12858 182.6
[M+Na]+ 397.11052 188.9
[M+NH4]+ 392.15512 184.0
[M+K]+ 413.08446 189.9
[M-H]- 373.11402 180.8
[M+Na-2H]- 395.09597 180.4
[M]+ 374.12075 182.2
[M]- 374.12185 182.2
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.