CID 86576028

9-beta-xylopyranosyl-(-)-isolariciresinol

Structural Information

Molecular Formula
C28H38O7
SMILES
C[C@@H]1CO[C@H]([C@@H]([C@H]1C)C)OC[C@H]2[C@@H](CC3=CC(=C(C=C3C2C4=CC(=C(C=C4)O)OC)O)OC)CO
InChI
InChI=1S/C28H38O7/c1-15-13-34-28(17(3)16(15)2)35-14-22-20(12-29)8-19-10-26(33-5)24(31)11-21(19)27(22)18-6-7-23(30)25(9-18)32-4/h6-7,9-11,15-17,20,22,27-31H,8,12-14H2,1-5H3/t15-,16+,17-,20+,22+,27?,28+/m1/s1
InChIKey
NKKCLPABJQBGGH-KRAKNKHBSA-N
Compound name
(6R,7R)-8-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-3-methoxy-7-[[(2S,3R,4S,5S)-3,4,5-trimethyloxan-2-yl]oxymethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.26175 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 222.0
[M+Na]+ 509.25097 226.2
[M-H]- 485.25447 228.6
[M+NH4]+ 504.29557 227.4
[M+K]+ 525.22491 223.9
[M+H-H2O]+ 469.25901 211.9
[M+HCOO]- 531.25995 230.4
[M+CH3COO]- 545.27560 240.8
[M+Na-2H]- 507.23642 216.3
[M]+ 486.26120 224.0
[M]- 486.26230 224.0
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.