CID 10603258

[(2r,3s,4s,5r,6s)-3,5-diacetyloxy-6-[[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C27H28O14
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)CC(O3)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)OC(=O)C
InChI
InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20?,21-,23+,25-,26-,27-/m1/s1
InChIKey
XZJFDPWKIXOQLU-NYAFUYNVSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.1479 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.15518 225.2
[M+Na]+ 599.13712 227.2
[M-H]- 575.14062 231.4
[M+NH4]+ 594.18172 223.4
[M+K]+ 615.11106 232.1
[M+H-H2O]+ 559.14516 215.1
[M+HCOO]- 621.14610 230.3
[M+CH3COO]- 635.16175 254.1
[M+Na-2H]- 597.12257 256.6
[M]+ 576.14735 231.5
[M]- 576.14845 231.5
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.