CID 14504261

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

Structural Information

Molecular Formula
C23H22O10
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)O)O)O)O)O
InChI
InChI=1S/C23H22O10/c1-10(24)31-9-16-19(28)20(29)21(30)23(33-16)17-15(26)7-6-13-18(27)14(8-32-22(13)17)11-2-4-12(25)5-3-11/h2-8,16,19-21,23,25-26,28-30H,9H2,1H3/t16-,19-,20+,21-,23+/m1/s1
InChIKey
WXJZLIXXIFBNNP-CKSGFJDPSA-N
Compound name
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1213 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12858 205.2
[M+Na]+ 481.11052 211.5
[M-H]- 457.11402 211.6
[M+NH4]+ 476.15512 208.5
[M+K]+ 497.08446 211.4
[M+H-H2O]+ 441.11856 195.7
[M+HCOO]- 503.11950 214.2
[M+CH3COO]- 517.13515 228.2
[M+Na-2H]- 479.09597 204.0
[M]+ 458.12075 207.8
[M]- 458.12185 207.8
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.