CID 14861259

Chembl463895

Structural Information

Molecular Formula
C27H28O14
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H28O14/c1-12(28)37-11-21-25(38-13(2)29)26(39-14(3)30)24(36)27(41-21)40-20-9-6-16(22(34)23(20)35)17(31)7-4-15-5-8-18(32)19(33)10-15/h4-10,21,24-27,32-36H,11H2,1-3H3/b7-4+/t21-,24-,25-,26-,27-/m1/s1
InChIKey
CKEPCIVNAQZGCM-IBLDPMEOSA-N
Compound name
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.1479 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.15518 223.5
[M+Na]+ 599.13712 224.9
[M-H]- 575.14062 227.0
[M+NH4]+ 594.18172 221.4
[M+K]+ 615.11106 228.1
[M+H-H2O]+ 559.14516 213.7
[M+HCOO]- 621.14610 230.8
[M+CH3COO]- 635.16175 250.4
[M+Na-2H]- 597.12257 215.6
[M]+ 576.14735 229.4
[M]- 576.14845 229.4
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.