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
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 |