CID 10865825

3-[(2s,3r,4s,5r,6r)-6-[[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C38H48O23
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]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)37(56-11)61-34-27(49)24(46)19(10-54-36-30(52)32(22(44)12(2)55-36)59-35-28(50)23(45)17(42)9-53-35)58-38(34)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48-52H,9-10H2,1-2H3/t11-,12-,17+,19+,21-,22-,23-,24-,26+,27-,28+,29+,30+,32+,34+,35-,36+,37-,38-/m0/s1
InChIKey
BMLXJHRQBRRIJE-IWZLKQDZSA-N
Compound name
3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.25867 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.26595 278.9
[M+Na]+ 895.24789 281.8
[M-H]- 871.25139 275.8
[M+NH4]+ 890.29249 280.7
[M+K]+ 911.22183 279.8
[M+H-H2O]+ 855.25593 278.8
[M+HCOO]- 917.25687 281.6
[M+CH3COO]- 931.27252 284.5
[M+Na-2H]- 893.23334 306.7
[M]+ 872.25812 288.4
[M]- 872.25922 288.4
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.