CID 101667573

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

Structural Information

Molecular Formula
C32H34O19
SMILES
CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C32H34O19/c1-11(33)46-21-10-45-32(30(48-13(3)35)28(21)47-12(2)34)44-9-20-23(40)25(42)26(43)31(50-20)51-29-24(41)22-18(39)7-15(36)8-19(22)49-27(29)14-4-5-16(37)17(38)6-14/h4-8,20-21,23,25-26,28,30-32,36-40,42-43H,9-10H2,1-3H3/t20-,21+,23+,25+,26-,28+,30-,31+,32-/m1/s1
InChIKey
JLFAFZJHFPUPBD-RHHFQWAVSA-N
Compound name
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.16943 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.17671 258.2
[M+Na]+ 745.15865 260.2
[M-H]- 721.16215 257.1
[M+NH4]+ 740.20325 259.7
[M+K]+ 761.13259 253.8
[M+H-H2O]+ 705.16669 250.0
[M+HCOO]- 767.16763 261.2
[M+CH3COO]- 781.18328 264.7
[M+Na-2H]- 743.14410 282.1
[M]+ 722.16888 271.0
[M]- 722.16998 271.0
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.