CID 90658523

Chebi:77931

Structural Information

Molecular Formula
C41H44O22
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-42,44-47,49-55H,13-15H2/b8-3+/t24-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39-,40+,41+/m1/s1
InChIKey
IGONDIKCOBXSSI-BBDZSXODSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

888.2324 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.23968 283.5
[M+Na]+ 911.22162 284.7
[M+NH4]+ 906.26622 284.7
[M+K]+ 927.19556 290.9
[M-H]- 887.22512 279.5
[M+Na-2H]- 909.20707 307.5
[M]+ 888.23185 283.4
[M]- 888.23295 283.4
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.