CID 163034981

[(2r,3s,4s,5r,6s)-4,5-diacetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate

Structural Information

Molecular Formula
C27H26O15
SMILES
CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO
InChI
InChI=1S/C27H26O15/c1-10(29)37-23-19(9-28)41-27(26(39-12(3)31)25(23)38-11(2)30)42-24-21(36)20-17(35)7-14(32)8-18(20)40-22(24)13-4-5-15(33)16(34)6-13/h4-8,19,23,25-28,32-35H,9H2,1-3H3/t19-,23+,25+,26-,27+/m1/s1
InChIKey
AXCXJIKUZOEPMX-STVYCASWSA-N
Compound name
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.1272 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.13448 234.3
[M+Na]+ 613.11642 237.9
[M-H]- 589.11992 233.2
[M+NH4]+ 608.16102 236.2
[M+K]+ 629.09036 229.5
[M+H-H2O]+ 573.12446 223.3
[M+HCOO]- 635.12540 238.2
[M+CH3COO]- 649.14105 256.1
[M+Na-2H]- 611.10187 256.4
[M]+ 590.12665 248.5
[M]- 590.12775 248.5
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.