CID 65373

Secoisolariciresinol

Structural Information

Molecular Formula
C20H26O6
SMILES
COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O
InChI
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKey
PUETUDUXMCLALY-HOTGVXAUSA-N
Compound name
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

273
References

3253
Patents

362.17294 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18022 186.1
[M+Na]+ 385.16216 190.5
[M-H]- 361.16566 187.2
[M+NH4]+ 380.20676 195.8
[M+K]+ 401.13610 187.2
[M+H-H2O]+ 345.17020 178.2
[M+HCOO]- 407.17114 201.4
[M+CH3COO]- 421.18679 209.6
[M+Na-2H]- 383.14761 184.0
[M]+ 362.17239 188.8
[M]- 362.17349 188.8
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

patents stripe