CID 10653512

[(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C45H52O24
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C(=C7)OC)O)OC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C45H52O24/c1-17-30(49)35(54)38(57)43(64-17)63-16-27-33(52)37(56)42(45(67-27)68-41-34(53)29-22(47)13-21(59-2)14-23(29)65-40(41)19-6-8-20(46)9-7-19)69-44-39(58)36(55)32(51)26(66-44)15-62-28(48)10-5-18-11-24(60-3)31(50)25(12-18)61-4/h5-14,17,26-27,30,32-33,35-39,42-47,49-52,54-58H,15-16H2,1-4H3/b10-5+/t17-,26+,27+,30-,32+,33+,35+,36-,37-,38+,39+,42+,43+,44-,45-/m0/s1
InChIKey
HMWRFNIHECWLNB-REFUQGOCSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

976.28485 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.29213 299.1
[M+Na]+ 999.27407 303.6
[M-H]- 975.27757 299.2
[M+NH4]+ 994.31867 301.7
[M+K]+ 1015.2480 296.7
[M+H-H2O]+ 959.28211 295.4
[M+HCOO]- 1021.2831 302.2
[M+CH3COO]- 1035.2987 304.6
[M+Na-2H]- 997.25952 326.1
[M]+ 976.28430 312.9
[M]- 976.28540 312.9
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.