CID 10371911

Chembl454529

Structural Information

Molecular Formula
C32H30O14
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)COC(=O)/C=C/C4=CC=C(C=C4)O
InChI
InChI=1S/C32H30O14/c1-16(33)44-31-25(15-43-26(38)13-6-17-2-7-19(34)8-3-17)46-32(30(42)29(31)41)45-24-12-9-20(27(39)28(24)40)21(35)10-4-18-5-11-22(36)23(37)14-18/h2-14,25,29-32,34,36-37,39-42H,15H2,1H3/b10-4+,13-6+/t25-,29-,30-,31-,32-/m1/s1
InChIKey
WKVRKYAYLUKIBW-KNSAYTCFSA-N
Compound name
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.1636 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.17088 238.9
[M+Na]+ 661.15282 244.0
[M-H]- 637.15632 238.5
[M+NH4]+ 656.19742 241.2
[M+K]+ 677.12676 234.3
[M+H-H2O]+ 621.16086 223.7
[M+HCOO]- 683.16180 243.0
[M+CH3COO]- 697.17745 259.2
[M+Na-2H]- 659.13827 261.4
[M]+ 638.16305 255.0
[M]- 638.16415 255.0
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.