CID 46881231

Sesamin dicatechol

Structural Information

Molecular Formula
C18H18O6
SMILES
C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1
InChIKey
OQSOTSIYXPYTRE-YDOWWZDFSA-N
Compound name
4-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

330.11035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 173.7
[M+Na]+ 353.09957 184.7
[M+NH4]+ 348.14417 180.3
[M+K]+ 369.07351 184.9
[M-H]- 329.10307 179.3
[M+Na-2H]- 351.08502 176.0
[M]+ 330.10980 176.6
[M]- 330.11090 176.6
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