CID 639294

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

Structural Information

Molecular Formula
C30H32O12
SMILES
C1[C@@H]([C@H](OC2=CC(=C(C(=C21)O)C/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O
InChI
InChI=1S/C30H32O12/c31-13-24-26(37)27(38)28(39)30(42-24)41-22-12-23-18(11-21(35)29(40-23)15-6-9-19(33)20(34)10-15)25(36)17(22)3-1-2-14-4-7-16(32)8-5-14/h1-2,4-10,12,21,24,26-39H,3,11,13H2/b2-1+/t21-,24+,26+,27-,28+,29+,30+/m0/s1
InChIKey
DUZQFCJYWSXVJS-HNQHAUQVSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-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

584.1894 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.19668 232.3
[M+Na]+ 607.17862 237.8
[M-H]- 583.18212 228.0
[M+NH4]+ 602.22322 234.1
[M+K]+ 623.15256 232.5
[M+H-H2O]+ 567.18666 227.9
[M+HCOO]- 629.18760 236.1
[M+CH3COO]- 643.20325 249.7
[M+Na-2H]- 605.16407 254.6
[M]+ 584.18885 244.3
[M]- 584.18995 244.3
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.