CID 100914223

3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

Structural Information

Molecular Formula
C43H47O25
SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C43H46O25/c44-13-25-30(50)33(53)36(56)41(66-25)62-19-7-3-17(4-8-19)40(59)61-15-27-32(52)34(54)37(57)42(67-27)63-20-9-22(46)21-11-24(39(64-23(21)10-20)16-1-5-18(45)6-2-16)65-43-38(58)35(55)31(51)26(68-43)14-60-29(49)12-28(47)48/h1-11,25-27,30-38,41-44,50-58H,12-15H2,(H2-,45,46,47,48)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,41-,42-,43-/m1/s1
InChIKey
BVWDUTYWOIINQI-FULPIZPKSA-O
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

963.24066 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.24794 290.7
[M+Na]+ 986.22988 295.4
[M-H]- 962.23338 291.4
[M+NH4]+ 981.27448 294.4
[M+K]+ 1002.2038 290.3
[M+H-H2O]+ 946.23792 286.6
[M+HCOO]- 1008.2389 295.0
[M+CH3COO]- 1022.2545 297.5
[M+Na-2H]- 984.21533 320.1
[M]+ 963.24011 316.4
[M]- 963.24121 316.4
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.