CID 102153658

(2s,3s,4s,5r,6s)-6-[5-[5,7-dihydroxy-4-oxo-6-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H28O17
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[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)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H28O17/c28-6-14-17(32)19(34)21(36)24(42-14)16-10(31)5-13-15(18(16)33)9(30)4-11(41-13)7-1-2-8(29)12(3-7)43-27-23(38)20(35)22(37)25(44-27)26(39)40/h1-5,14,17,19-25,27-29,31-38H,6H2,(H,39,40)/t14-,17-,19+,20+,21-,22+,23-,24+,25+,27-/m1/s1
InChIKey
OPUUZMZQZDANRJ-OXXNOPHCSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1326 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.13988 235.9
[M+Na]+ 647.12182 239.3
[M-H]- 623.12532 232.5
[M+NH4]+ 642.16642 237.5
[M+K]+ 663.09576 235.9
[M+H-H2O]+ 607.12986 229.2
[M+HCOO]- 669.13080 239.4
[M+CH3COO]- 683.14645 243.4
[M+Na-2H]- 645.10727 260.0
[M]+ 624.13205 246.3
[M]- 624.13315 246.3
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.