CID 90658054

(+)-secoisolariciresinol monoglucoside

Structural Information

Molecular Formula
C26H36O11
SMILES
COC1=C(C=CC(=C1)C[C@H](CO)[C@H](CC2=CC(=C(C=C2)O)OC)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O
InChI
InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17-,22+,23+,24-,25+,26+/m1/s1
InChIKey
DRLPXFRWJUZTMG-NRLWBMKUSA-N
Compound name
(2S,3S,4R,5R,6S)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

524.22577 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.23305 222.0
[M+Na]+ 547.21499 222.2
[M-H]- 523.21849 222.4
[M+NH4]+ 542.25959 221.1
[M+K]+ 563.18893 222.4
[M+H-H2O]+ 507.22303 212.2
[M+HCOO]- 569.22397 227.2
[M+CH3COO]- 583.23962 237.6
[M+Na-2H]- 545.20044 214.9
[M]+ 524.22522 224.3
[M]- 524.22632 224.3
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.