CID 102080059

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

Structural Information

Molecular Formula
C32H34O18
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
InChI
InChI=1S/C32H34O18/c1-12(33)45-21-11-44-32(30(47-14(3)35)28(21)46-13(2)34)43-10-20-23(39)25(41)26(42)31(49-20)50-29-24(40)22-18(38)8-17(37)9-19(22)48-27(29)15-4-6-16(36)7-5-15/h4-9,20-21,23,25-26,28,30-32,36-39,41-42H,10-11H2,1-3H3/t20-,21+,23-,25+,26-,28+,30-,31+,32-/m1/s1
InChIKey
IOLQBAHNCVLDFS-PORTXAGJSA-N
Compound name
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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

706.1745 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.18178 257.1
[M+Na]+ 729.16372 259.2
[M-H]- 705.16722 255.9
[M+NH4]+ 724.20832 258.6
[M+K]+ 745.13766 252.5
[M+H-H2O]+ 689.17176 248.2
[M+HCOO]- 751.17270 260.1
[M+CH3COO]- 765.18835 263.6
[M+Na-2H]- 727.14917 280.6
[M]+ 706.17395 270.4
[M]- 706.17505 270.4
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.