CID 42607690

Adunctin e

Structural Information

Molecular Formula
C26H32O5
SMILES
CC(C)[C@H]1CC[C@]([C@H]2[C@@H]1C3=C(C=C(C(=C3O2)C(=O)CCC4=CC=CC=C4)O)OC)(C)O
InChI
InChI=1S/C26H32O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-9,14-15,17,21,25,28-29H,10-13H2,1-4H3/t17-,21+,25-,26+/m1/s1
InChIKey
OQZVJZANQOAJDB-DHGXCEOKSA-N
Compound name
1-[(5aR,6S,9R,9aS)-3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.22498 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.23226 204.9
[M+Na]+ 447.21420 210.4
[M-H]- 423.21770 210.9
[M+NH4]+ 442.25880 218.2
[M+K]+ 463.18814 206.9
[M+H-H2O]+ 407.22224 198.1
[M+HCOO]- 469.22318 215.8
[M+CH3COO]- 483.23883 228.0
[M+Na-2H]- 445.19965 202.0
[M]+ 424.22443 207.0
[M]- 424.22553 207.0
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

No patent data available for this compound.