CID 86573667

6,8-dihydroxy-3-(4-hydroxyphenyl)-2-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4h-naphthalen-1-one

Structural Information

Molecular Formula
C22H22O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(CC3=C(C2=O)C(=CC(=C3)O)O)C4=CC=C(C=C4)O)O)O)O
InChI
InChI=1S/C22H22O9/c1-9-17(26)19(28)20(29)22(30-9)31-21-14(10-2-4-12(23)5-3-10)7-11-6-13(24)8-15(25)16(11)18(21)27/h2-6,8-9,17,19-20,22-26,28-29H,7H2,1H3/t9-,17-,19+,20+,22-/m0/s1
InChIKey
MIXRHOMBOYMAHW-HUECEVEHSA-N
Compound name
6,8-dihydroxy-3-(4-hydroxyphenyl)-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.12637 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13365 199.1
[M+Na]+ 453.11559 205.4
[M-H]- 429.11909 203.4
[M+NH4]+ 448.16019 204.5
[M+K]+ 469.08953 203.2
[M+H-H2O]+ 413.12363 190.5
[M+HCOO]- 475.12457 207.1
[M+CH3COO]- 489.14022 222.4
[M+Na-2H]- 451.10104 196.8
[M]+ 430.12582 198.0
[M]- 430.12692 198.0
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.