CID 131751614

(1s)-1alpha-(beta-d-glucopyranosyloxy)-1,4aalpha,7,7aalpha-tetrahydro-7beta-hydroxy-7-[[[(e)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]methyl]cyclopenta[c]pyran-4-carboxylic acid

Structural Information

Molecular Formula
C25H28O13
SMILES
C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(COC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI
InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+
InChIKey
WJPRKOJNQIZCGY-ZZXKWVIFSA-N
Compound name
7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.153 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16028 216.8
[M+Na]+ 559.14222 218.0
[M-H]- 535.14572 219.1
[M+NH4]+ 554.18682 218.5
[M+K]+ 575.11616 219.6
[M+H-H2O]+ 519.15026 210.4
[M+HCOO]- 581.15120 219.6
[M+CH3COO]- 595.16685 236.8
[M+Na-2H]- 557.12767 238.0
[M]+ 536.15245 218.0
[M]- 536.15355 218.0
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.