CID 131753149

[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C43H48O23
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C7=CC=C(C=C7)O)CO)O)O)O)O)O
InChI
InChI=1S/C43H48O23/c1-16-29(50)33(54)36(57)41(59-16)66-40-35(56)31(52)26(15-45)63-43(40)65-38-32(53)28-22(48)12-20(13-24(28)61-37(38)18-5-7-19(46)8-6-18)60-42-39(34(55)30(51)25(14-44)62-42)64-27(49)10-4-17-3-9-21(47)23(11-17)58-2/h3-13,16,25-26,29-31,33-36,39-48,50-52,54-57H,14-15H2,1-2H3/b10-4+
InChIKey
XOYKGTADBOSUQR-ONNFQVAWSA-N
Compound name
[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-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
3
Annotation Hits

0
References

0
Patents

932.25867 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.26595 290.2
[M+Na]+ 955.24789 294.5
[M-H]- 931.25139 289.8
[M+NH4]+ 950.29249 292.8
[M+K]+ 971.22183 288.9
[M+H-H2O]+ 915.25593 286.0
[M+HCOO]- 977.25687 293.4
[M+CH3COO]- 991.27252 296.1
[M+Na-2H]- 953.23334 317.0
[M]+ 932.25812 304.1
[M]- 932.25922 304.1
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.