CID 10579559

Chembl463197

Structural Information

Molecular Formula
C32H30O12
SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)COC(=O)/C=C/C4=CC=CC=C4)O)O
InChI
InChI=1S/C32H30O12/c1-18(33)42-31-30(40)29(39)25(17-41-26(36)16-10-19-5-3-2-4-6-19)44-32(31)43-24-15-13-22(27(37)28(24)38)23(35)14-9-20-7-11-21(34)12-8-20/h2-16,25,29-32,34,37-40H,17H2,1H3/b14-9+,16-10+/t25-,29-,30+,31-,32-/m1/s1
InChIKey
SBEYXFRVWXXGPA-KHVJMIKNSA-N
Compound name
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.1737 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.18098 238.5
[M+Na]+ 629.16292 238.7
[M-H]- 605.16642 244.4
[M+NH4]+ 624.20752 234.4
[M+K]+ 645.13686 238.6
[M+H-H2O]+ 589.17096 226.7
[M+HCOO]- 651.17190 245.8
[M+CH3COO]- 665.18755 253.7
[M+Na-2H]- 627.14837 231.1
[M]+ 606.17315 240.3
[M]- 606.17425 240.3
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.