CID 11176815

Breynioside a

Structural Information

Molecular Formula
C19H20O9
SMILES
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1
InChIKey
FTFZXPBVBBJTHV-OGJJZOIMSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.11072 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.117996 186.7
[M+Na]+ 415.099938 191.0
[M-H]- 391.103444 190.7
[M+NH4]+ 410.144543 192.6
[M+K]+ 431.073878 189.9
[M+H-H2O]+ 375.107980 177.9
[M+HCOO]- 437.108921 198.4
[M+CH3COO]- 451.124571 210.7
[M+Na-2H]- 413.085386 185.7
[M]+ 392.11017142 186.3
[M]- 392.11126858 186.3
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.