CID 102236561

(2s,3s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-[(e)-3-[(1r)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethoxy]-3-oxo-prop-1-enyl]-2,3-dihydrobenzofuran-3-carboxylic acid

Structural Information

Molecular Formula
C27H22O11
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O
InChI
InChI=1S/C27H22O11/c28-16-6-1-13(2-7-16)11-20(26(33)34)37-21(32)10-5-14-3-9-18(30)25-22(14)23(27(35)36)24(38-25)15-4-8-17(29)19(31)12-15/h1-10,12,20,23-24,28-31H,11H2,(H,33,34)(H,35,36)/b10-5+/t20-,23+,24-/m1/s1
InChIKey
KIHQQCHWCGXDQN-OXUOWGJGSA-N
Compound name
(2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1162 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.12348 215.9
[M+Na]+ 545.10542 218.4
[M-H]- 521.10892 219.9
[M+NH4]+ 540.15002 217.9
[M+K]+ 561.07936 217.8
[M+H-H2O]+ 505.11346 208.1
[M+HCOO]- 567.11440 224.3
[M+CH3COO]- 581.13005 236.7
[M+Na-2H]- 543.09087 210.1
[M]+ 522.11565 218.1
[M]- 522.11675 218.1
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.