CID 46892850

[(2r,3s,4r,5r,6s)-6-[3-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C25H24O11
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O
InChI
InChI=1S/C25H24O11/c1-11(26)33-10-18-21(30)22(31)23(32)25(36-18)19-17(28)8-7-15-20(29)16(9-34-24(15)19)13-3-5-14(6-4-13)35-12(2)27/h3-9,18,21-23,25,28,30-32H,10H2,1-2H3/t18-,21-,22+,23-,25+/m1/s1
InChIKey
ZYCMROZQHVXPBT-FLYQRFDZSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[3-(4-acetyloxyphenyl)-7-hydroxy-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.13187 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.13915 213.8
[M+Na]+ 523.12109 219.1
[M-H]- 499.12459 221.1
[M+NH4]+ 518.16569 215.7
[M+K]+ 539.09503 220.6
[M+H-H2O]+ 483.12913 203.8
[M+HCOO]- 545.13007 222.9
[M+CH3COO]- 559.14572 238.2
[M+Na-2H]- 521.10654 211.3
[M]+ 500.13132 218.7
[M]- 500.13242 218.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.