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]+ 585.196676 232.3
[M+Na]+ 607.178618 237.8
[M-H]- 583.182124 228.0
[M+NH4]+ 602.223223 234.1
[M+K]+ 623.152558 232.5
[M+H-H2O]+ 567.186660 227.9
[M+HCOO]- 629.187601 236.1
[M+CH3COO]- 643.203251 249.7
[M+Na-2H]- 605.164066 254.6
[M]+ 584.18885142 244.3
[M]- 584.18994858 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.