CID 101423759

5-[(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]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C27H32O14
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=CC(=CC4=C3C(=O)CC(O4)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-7,10,15,18,20-30,32-36H,8-9H2,1H3/t10-,15?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
MWQGOZLFAPRRTD-MLFPWFKZSA-N
Compound name
5-[(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]oxy-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1792 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18648 234.1
[M+Na]+ 603.16842 236.8
[M-H]- 579.17192 228.3
[M+NH4]+ 598.21302 234.7
[M+K]+ 619.14236 233.7
[M+H-H2O]+ 563.17646 226.1
[M+HCOO]- 625.17740 236.7
[M+CH3COO]- 639.19305 240.9
[M+Na-2H]- 601.15387 257.0
[M]+ 580.17865 241.0
[M]- 580.17975 241.0
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.