CID 11072999

Calabricoside b

Structural Information

Molecular Formula
C41H44O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O
InChI
InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1
InChIKey
BHZKXYVGAILXRA-DUXRVPMWSA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

904.22736 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.234636 283.9
[M+Na]+ 927.216578 288.2
[M-H]- 903.220084 283.3
[M+NH4]+ 922.261183 286.4
[M+K]+ 943.190518 283.4
[M+H-H2O]+ 887.224620 279.9
[M+HCOO]- 949.225561 287.2
[M+CH3COO]- 963.241211 290.0
[M+Na-2H]- 925.202026 310.6
[M]+ 904.22681142 297.5
[M]- 904.22790858 297.5
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.