CID 11765183

Epicalyxin j

Structural Information

Molecular Formula
C42H38O9
SMILES
COC1=C2C(=O)CC(OC2=C3[C@@H]4C[C@@H](O[C@@H]([C@H]4[C@@H](OC3=C1)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)CCC7=CC=C(C=C7)O)C8=CC=C(C=C8)O
InChI
InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34?,38-,40+,41-/m0/s1
InChIKey
VIDHFKRYBXNWLN-OMQYIVAFSA-N
Compound name
(12R,13S,14S,16S,18R)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9-trien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

686.2516 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.25888 266.6
[M+Na]+ 709.24082 268.2
[M-H]- 685.24432 279.1
[M+NH4]+ 704.28542 259.8
[M+K]+ 725.21476 268.2
[M+H-H2O]+ 669.24886 249.9
[M+HCOO]- 731.24980 266.1
[M+CH3COO]- 745.26545 267.5
[M+Na-2H]- 707.22627 261.3
[M]+ 686.25105 264.9
[M]- 686.25215 264.9
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