CID 21722002

5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C27H30O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-9-19(31)22(34)24(36)26(38-9)18-15(40-27-25(37)23(35)20(32)16(8-28)41-27)7-14-17(21(18)33)12(30)6-13(39-14)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
APWMDTDHMWULDZ-JQSIJGRPSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1636 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 232.0
[M+Na]+ 601.15282 236.2
[M-H]- 577.15632 227.4
[M+NH4]+ 596.19742 233.5
[M+K]+ 617.12676 232.3
[M+H-H2O]+ 561.16086 224.5
[M+HCOO]- 623.16180 235.5
[M+CH3COO]- 637.17745 239.6
[M+Na-2H]- 599.13827 255.4
[M]+ 578.16305 242.2
[M]- 578.16415 242.3
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.