CID 163086274

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Structural Information

Molecular Formula
C40H44O22
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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O)O)O
InChI
InChI=1S/C40H44O22/c1-14-25(44)29(48)32(51)38(57-14)56-13-23-27(46)31(50)34(53)40(61-23)62-36-28(47)24-20(43)10-17(11-21(24)59-35(36)16-7-8-18(41)19(42)9-16)58-39-33(52)30(49)26(45)22(60-39)12-55-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-34,38-46,48-53H,12-13H2,1H3/t14-,22+,23+,25-,26+,27+,29+,30-,31-,32+,33+,34+,38+,39+,40-/m0/s1
InChIKey
YSNYMPOATIYVGO-NBKOQQRHSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.2324 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.23968 281.3
[M+Na]+ 899.22162 285.6
[M-H]- 875.22512 280.3
[M+NH4]+ 894.26622 283.8
[M+K]+ 915.19556 280.8
[M+H-H2O]+ 859.22966 276.8
[M+HCOO]- 921.23060 284.7
[M+CH3COO]- 935.24625 287.5
[M+Na-2H]- 897.20707 307.7
[M]+ 876.23185 295.6
[M]- 876.23295 295.6
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.