CID 163189292

[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[4-[5-hydroxy-7-methoxy-4-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] (2z,4e)-5-[(1r,3s,5r,8s)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

Structural Information

Molecular Formula
C43H52O20
SMILES
C/C(=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)/C=C/[C@@]6([C@@]7(C[C@@H](C[C@]6(OC7)C)O)C)O
InChI
InChI=1S/C43H52O20/c1-19(9-10-43(55)41(2)14-21(46)15-42(43,3)57-18-41)11-28(48)62-38-34(53)31(50)27(17-45)61-40(38)58-22-7-5-20(6-8-22)36-37(63-39-35(54)33(52)30(49)26(16-44)60-39)32(51)29-24(47)12-23(56-4)13-25(29)59-36/h5-13,21,26-27,30-31,33-35,38-40,44-47,49-50,52-55H,14-18H2,1-4H3/b10-9+,19-11-/t21-,26+,27+,30+,31+,33-,34-,35+,38+,39-,40+,41+,42+,43-/m0/s1
InChIKey
PUGHVEFZEJLZSW-DIMGSNLHSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.3052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.31248 277.8
[M+Na]+ 911.29442 280.9
[M-H]- 887.29792 277.7
[M+NH4]+ 906.33902 280.0
[M+K]+ 927.26836 277.2
[M+H-H2O]+ 871.30246 272.4
[M+HCOO]- 933.30340 281.0
[M+CH3COO]- 947.31905 283.9
[M+Na-2H]- 909.27987 300.9
[M]+ 888.30465 289.5
[M]- 888.30575 289.5
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.