CID 71720154

Magnolignan a-2-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C24H30O9
SMILES
C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=CC(=C3)C[C@H](CO)O)O
InChI
InChI=1S/C24H30O9/c1-2-3-13-5-7-19(32-24-23(31)22(30)21(29)20(12-26)33-24)17(9-13)16-10-14(4-6-18(16)28)8-15(27)11-25/h2,4-7,9-10,15,20-31H,1,3,8,11-12H2/t15-,20-,21-,22+,23-,24-/m1/s1
InChIKey
ZCPICTCHPLSYHA-CTYPUASWSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[2-[5-[(2R)-2,3-dihydroxypropyl]-2-hydroxyphenyl]-4-prop-2-enylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.189 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19628 209.7
[M+Na]+ 485.17822 212.3
[M-H]- 461.18172 210.7
[M+NH4]+ 480.22282 211.8
[M+K]+ 501.15216 209.4
[M+H-H2O]+ 445.18626 200.8
[M+HCOO]- 507.18720 216.5
[M+CH3COO]- 521.20285 225.4
[M+Na-2H]- 483.16367 203.9
[M]+ 462.18845 208.4
[M]- 462.18955 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.