CID 21636258

(2s,3r,4s,5s,6r)-2-[[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C29H38O16
SMILES
CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](C[C@@H](O2)C5=CC=C(C=C5)O)O
InChI
InChI=1S/C29H38O16/c1-10-25(44-28-23(39)21(37)19(35)16(8-31)42-28)13(7-30)27(45-29-24(40)22(38)20(36)17(9-32)43-29)18-14(34)6-15(41-26(10)18)11-2-4-12(33)5-3-11/h2-5,14-17,19-24,28-40H,6-9H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+,24+,28-,29-/m0/s1
InChIKey
WZGAICRUQPMGRL-UVFNWLARSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2R,4S)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

642.216 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.22328 240.2
[M+Na]+ 665.20522 243.2
[M-H]- 641.20872 234.6
[M+NH4]+ 660.24982 241.0
[M+K]+ 681.17916 240.8
[M+H-H2O]+ 625.21326 233.7
[M+HCOO]- 687.21420 242.9
[M+CH3COO]- 701.22985 246.9
[M+Na-2H]- 663.19067 264.6
[M]+ 642.21545 246.6
[M]- 642.21655 246.6
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.