CID 12313456

[(2s,3r,4s,5s,6r)-2-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C37H38O20
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)CO)O)O)O
InChI
InChI=1S/C37H38O20/c1-51-21-8-14(2-5-18(21)42)3-7-25(45)55-34-30(49)27(46)23(12-38)53-36(34)57-35-31(50)28(47)24(13-39)54-37(35)56-33-29(48)26-20(44)10-16(40)11-22(26)52-32(33)15-4-6-17(41)19(43)9-15/h2-11,23-24,27-28,30-31,34-44,46-47,49-50H,12-13H2,1H3/b7-3+/t23-,24-,27-,28-,30+,31+,34-,35-,36+,37+/m1/s1
InChIKey
BYEFUYPJCOTACA-TXWHVLLVSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.1956 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.20288 267.9
[M+Na]+ 825.18482 272.5
[M-H]- 801.18832 266.7
[M+NH4]+ 820.22942 270.2
[M+K]+ 841.15876 266.4
[M+H-H2O]+ 785.19286 260.6
[M+HCOO]- 847.19380 271.4
[M+CH3COO]- 861.20945 274.6
[M+Na-2H]- 823.17027 292.3
[M]+ 802.19505 281.6
[M]- 802.19615 281.6
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.