CID 162875379

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

Structural Information

Molecular Formula
C32H42O15
SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)[C@@H]([C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)C
InChI
InChI=1S/C32H42O15/c1-13(2)4-9-16-17(34)10-19(42-3)21-29(16)46-28(14-5-7-15(33)8-6-14)27(41)30(21)47-32-26(40)24(38)23(37)20(45-32)12-44-31-25(39)22(36)18(35)11-43-31/h4-8,10,18,20,22-28,30-41H,9,11-12H2,1-3H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-,30+,31+,32+/m1/s1
InChIKey
SGQQCSHVXAXBTJ-ZVQKGNERSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.2524 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.25968 248.9
[M+Na]+ 689.24162 251.6
[M-H]- 665.24512 244.3
[M+NH4]+ 684.28622 249.8
[M+K]+ 705.21556 247.8
[M+H-H2O]+ 649.24966 240.9
[M+HCOO]- 711.25060 251.5
[M+CH3COO]- 725.26625 255.3
[M+Na-2H]- 687.22707 273.6
[M]+ 666.25185 257.9
[M]- 666.25295 257.9
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.