CID 102081593

6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C32H38O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C32H38O18/c1-10-21(37)25(41)28(44)32(46-10)50-30-26(42)23(39)18(8-33)48-29(30)20-17(49-31-27(43)22(38)14(36)9-45-31)7-16-19(24(20)40)13(35)6-15(47-16)11-2-4-12(34)5-3-11/h2-7,10,14,18,21-23,25-34,36-44H,8-9H2,1H3/t10-,14+,18+,21-,22-,23+,25+,26-,27+,28+,29-,30+,31-,32-/m0/s1
InChIKey
HUOGAKLQMJJITJ-LJTJUHOOSA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.2058 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.21308 253.4
[M+Na]+ 733.19502 256.6
[M-H]- 709.19852 249.1
[M+NH4]+ 728.23962 254.9
[M+K]+ 749.16896 254.2
[M+H-H2O]+ 693.20306 249.2
[M+HCOO]- 755.20400 256.4
[M+CH3COO]- 769.21965 260.0
[M+Na-2H]- 731.18047 278.8
[M]+ 710.20525 263.3
[M]- 710.20635 263.3
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.