CID 56598869

67322-08-1

Structural Information

Molecular Formula
C22H22O12
SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1
InChIKey
NEAWXAXVQDDFJL-QBUJOIIVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

478.1111 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 205.7
[M+Na]+ 501.10032 210.0
[M-H]- 477.10382 210.3
[M+NH4]+ 496.14492 207.1
[M+K]+ 517.07426 211.8
[M+H-H2O]+ 461.10836 196.5
[M+HCOO]- 523.10930 210.9
[M+CH3COO]- 537.12495 232.2
[M+Na-2H]- 499.08577 203.2
[M]+ 478.11055 207.1
[M]- 478.11165 207.1
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

No patent data available for this compound.