CID 162882200

[(2r,3s,4r,5r,6s)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C23H22O12
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C23H22O12/c1-8(24)33-7-15-19(29)21(31)22(32)23(35-15)16-13(27)5-14-17(20(16)30)18(28)10(6-34-14)9-2-3-11(25)12(26)4-9/h2-6,15,19,21-23,25-27,29-32H,7H2,1H3/t15-,19-,21+,22-,23+/m1/s1
InChIKey
ZIKWNNIZDCRJGO-IBUWVLCJSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1111 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 211.6
[M+Na]+ 513.10032 217.5
[M-H]- 489.10382 215.9
[M+NH4]+ 508.14492 212.3
[M+K]+ 529.07426 218.7
[M+H-H2O]+ 473.10836 202.1
[M+HCOO]- 535.10930 217.6
[M+CH3COO]- 549.12495 233.8
[M+Na-2H]- 511.08577 208.7
[M]+ 490.11055 214.6
[M]- 490.11165 214.6
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.