CID 10006384

54542-51-7

Structural Information

Molecular Formula
C23H22O13
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1
InChIKey
IGLUNMMNDNWZOA-LNNZMUSMSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

19
Patents

506.10605 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.11333 214.1
[M+Na]+ 529.09527 224.2
[M+NH4]+ 524.13987 214.5
[M+K]+ 545.06921 224.7
[M-H]- 505.09877 216.4
[M+Na-2H]- 527.08072 212.4
[M]+ 506.10550 215.6
[M]- 506.10660 215.6
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

patents stripe