CID 76972097

Unii-82l743ijnx

Structural Information

Molecular Formula
C22H24O13
SMILES
COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H]3[C@@H](CC4=C(C=C(C=C4O3)O)O)O)O
InChI
InChI=1S/C22H24O13/c1-32-19-11(25)2-7(18-12(26)6-9-10(24)4-8(23)5-13(9)33-18)3-14(19)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5,12,15-18,20,22-29H,6H2,1H3,(H,30,31)/t12-,15+,16+,17-,18-,20+,22-/m1/s1
InChIKey
DAQFRQALPPBZDR-QVHNSLLPSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

496.1217 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12898 211.0
[M+Na]+ 519.11092 218.8
[M+NH4]+ 514.15552 211.3
[M+K]+ 535.08486 220.4
[M-H]- 495.11442 212.5
[M+Na-2H]- 517.09637 207.5
[M]+ 496.12115 211.8
[M]- 496.12225 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe