CID 101138856

89345-42-6

Structural Information

Molecular Formula
C34H42O23
SMILES
COC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C34H42O23/c1-50-13-2-9(3-14(19(13)39)53-33-28(48)25(45)21(41)16(7-36)55-33)30-31(57-34-29(49)26(46)22(42)17(8-37)56-34)23(43)18-11(38)4-10(5-12(18)52-30)51-32-27(47)24(44)20(40)15(6-35)54-32/h2-5,15-17,20-22,24-29,32-42,44-49H,6-8H2,1H3/t15-,16-,17-,20-,21-,22-,24+,25+,26+,27-,28-,29-,32-,33-,34+/m1/s1
InChIKey
POYUZVAGWZVXKD-XMBXLFOZSA-N
Compound name
5-hydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.2117 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.21898 267.3
[M+Na]+ 841.20092 270.5
[M-H]- 817.20442 264.2
[M+NH4]+ 836.24552 268.9
[M+K]+ 857.17486 267.8
[M+H-H2O]+ 801.20896 265.6
[M+HCOO]- 863.20990 270.1
[M+CH3COO]- 877.22555 273.3
[M+Na-2H]- 839.18637 293.6
[M]+ 818.21115 274.4
[M]- 818.21225 274.4
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.