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
3
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]+ 445.20683 199.6
[M+Na]+ 467.18877 202.8
[M-H]- 443.19227 197.7
[M+NH4]+ 462.23337 211.3
[M+K]+ 483.16271 202.3
[M+H-H2O]+ 427.19681 198.2
[M+HCOO]- 489.19775 200.5
[M+CH3COO]- 503.21340 220.1
[M+Na-2H]- 465.17422 199.2
[M]+ 444.19900 199.0
[M]- 444.20010 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.