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]+ 393.11800 184.9
[M+Na]+ 415.09994 188.8
[M-H]- 391.10344 187.3
[M+NH4]+ 410.14454 192.4
[M+K]+ 431.07388 188.2
[M+H-H2O]+ 375.10798 176.9
[M+HCOO]- 437.10892 195.8
[M+CH3COO]- 451.12457 213.2
[M+Na-2H]- 413.08539 184.9
[M]+ 392.11017 186.0
[M]- 392.11127 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.