CID 162918556

(2s,3r,4s,5s,6r)-2-[[(2r,3s,4s)-3,4-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2h-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C27H34O11
SMILES
CC(=CCC1=C2C(=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)[C@@H]([C@@H]([C@H](O2)C4=CC=C(C=C4)O)O)O)C
InChI
InChI=1S/C27H34O11/c1-12(2)4-9-15-16(36-27-24(34)22(32)20(30)18(11-28)37-27)10-17(35-3)19-21(31)23(33)25(38-26(15)19)13-5-7-14(29)8-6-13/h4-8,10,18,20-25,27-34H,9,11H2,1-3H3/t18-,20-,21+,22+,23+,24-,25-,27-/m1/s1
InChIKey
PGDJCLDVQNXSOE-VIXPXWHPSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2101 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21738 228.7
[M+Na]+ 557.19932 231.1
[M-H]- 533.20282 231.3
[M+NH4]+ 552.24392 227.7
[M+K]+ 573.17326 231.5
[M+H-H2O]+ 517.20736 219.3
[M+HCOO]- 579.20830 230.2
[M+CH3COO]- 593.22395 243.6
[M+Na-2H]- 555.18477 222.1
[M]+ 534.20955 229.5
[M]- 534.21065 229.5
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.