CID 3084335

Magnolioside

Structural Information

Molecular Formula
C16H18O9
SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey
WBAVLTNIRYDCPM-YMILTQATSA-N
Compound name
7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

354.0951 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10238 175.8
[M+Na]+ 377.08432 183.4
[M-H]- 353.08782 180.3
[M+NH4]+ 372.12892 184.6
[M+K]+ 393.05826 183.6
[M+H-H2O]+ 337.09236 168.1
[M+HCOO]- 399.09330 188.5
[M+CH3COO]- 413.10895 207.1
[M+Na-2H]- 375.06977 178.7
[M]+ 354.09455 179.5
[M]- 354.09565 179.5
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.