CID 90657304

4-methylumbelliferone 6'-o-malonylglucoside

Structural Information

Molecular Formula
C19H20O11
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C19H20O11/c1-8-4-15(23)29-11-5-9(2-3-10(8)11)28-19-18(26)17(25)16(24)12(30-19)7-27-14(22)6-13(20)21/h2-5,12,16-19,24-26H,6-7H2,1H3,(H,20,21)/t12-,16-,17+,18-,19-/m1/s1
InChIKey
AYSIYQZBMZTTTC-DCCCRPSOSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

424.10056 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10784 191.9
[M+Na]+ 447.08978 200.9
[M+NH4]+ 442.13438 193.5
[M+K]+ 463.06372 200.9
[M-H]- 423.09328 192.8
[M+Na-2H]- 445.07523 190.3
[M]+ 424.10001 192.8
[M]- 424.10111 192.8
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.