CID 90657743

2-naphthol 6'-o-malonylglucoside

Structural Information

Molecular Formula
C19H20O9
SMILES
C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/t13-,16-,17+,18-,19-/m1/s1
InChIKey
AUARYYUGYYPPDD-LQDZTQBFSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

392.11072 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.117996 184.9
[M+Na]+ 415.099938 188.8
[M-H]- 391.103444 187.3
[M+NH4]+ 410.144543 192.4
[M+K]+ 431.073878 188.2
[M+H-H2O]+ 375.107980 176.9
[M+HCOO]- 437.108921 195.8
[M+CH3COO]- 451.124571 213.2
[M+Na-2H]- 413.085386 184.9
[M]+ 392.11017142 186.0
[M]- 392.11126858 186.0
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.