CID 11988281

Dihydrophaseic acid 4-o-beta-d-glucoside

Structural Information

Molecular Formula
C21H32O10
SMILES
C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
InChI
InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1
InChIKey
UHHVHDDICOEBTQ-WTZDRGJSSA-N
Compound name
(2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

444.19955 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.206826 199.6
[M+Na]+ 467.188768 202.8
[M-H]- 443.192274 197.7
[M+NH4]+ 462.233373 211.3
[M+K]+ 483.162708 202.3
[M+H-H2O]+ 427.196810 198.2
[M+HCOO]- 489.197751 200.5
[M+CH3COO]- 503.213401 220.1
[M+Na-2H]- 465.174216 199.2
[M]+ 444.19900142 199.0
[M]- 444.20009858 199.0
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.