CID 101044324

[(2s,3r,4r,5r,6s)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate

Structural Information

Molecular Formula
C28H24O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC=C(C=C5)O)O)O
InChI
InChI=1S/C28H24O14/c1-10-20(34)23(37)26(41-27(38)11-2-4-13(29)5-3-11)28(39-10)42-25-22(36)19-15(31)8-14(30)9-18(19)40-24(25)12-6-16(32)21(35)17(33)7-12/h2-10,20,23,26,28-35,37H,1H3/t10-,20-,23+,26+,28-/m0/s1
InChIKey
MDEFRVBQLGCTRF-XGBTXLNFSA-N
Compound name
[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1166 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.12388 232.2
[M+Na]+ 607.10582 238.4
[M-H]- 583.10932 230.4
[M+NH4]+ 602.15042 234.9
[M+K]+ 623.07976 231.0
[M+H-H2O]+ 567.11386 221.5
[M+HCOO]- 629.11480 236.9
[M+CH3COO]- 643.13045 241.0
[M+Na-2H]- 605.09127 254.4
[M]+ 584.11605 248.3
[M]- 584.11715 248.3
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.