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

1848
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 172.2
[M+Na]+ 353.09957 179.6
[M-H]- 329.10307 180.2
[M+NH4]+ 348.14417 185.5
[M+K]+ 369.07351 177.1
[M+H-H2O]+ 313.10761 167.6
[M+HCOO]- 375.10855 186.8
[M+CH3COO]- 389.12420 183.0
[M+Na-2H]- 351.08502 171.6
[M]+ 330.10980 171.7
[M]- 330.11090 171.7
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.