CID 477406

Chembl463170

Structural Information

Molecular Formula
C23H22O12
SMILES
C1=CC2=C(C=CC(=C2C(=C1)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C23H22O12/c24-11-4-5-15(17-10(11)2-1-3-12(17)25)34-23-21(31)20(30)19(29)16(35-23)8-33-22(32)9-6-13(26)18(28)14(27)7-9/h1-7,16,19-21,23-31H,8H2/t16-,19-,20+,21-,23-/m1/s1
InChIKey
YDWMVKUZYROZHA-JTLUYSSBSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-(4,8-dihydroxynaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.1111 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 208.2
[M+Na]+ 513.10032 212.2
[M-H]- 489.10382 209.9
[M+NH4]+ 508.14492 209.2
[M+K]+ 529.07426 212.6
[M+H-H2O]+ 473.10836 198.9
[M+HCOO]- 535.10930 213.5
[M+CH3COO]- 549.12495 230.3
[M+Na-2H]- 511.08577 205.4
[M]+ 490.11055 209.0
[M]- 490.11165 209.0
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.