CID 172407752

Dideacetyl astellolide b

Structural Information

Molecular Formula
C22H26O7
SMILES
C[C@@]1(CCC[C@]2([C@H]1[C@@H](CC3=C2COC3=O)OC(=O)C4=CC=C(C=C4)O)CO)CO
InChI
InChI=1S/C22H26O7/c1-21(11-23)7-2-8-22(12-24)16-10-28-20(27)15(16)9-17(18(21)22)29-19(26)13-3-5-14(25)6-4-13/h3-6,17-18,23-25H,2,7-12H2,1H3/t17-,18+,21-,22+/m1/s1
InChIKey
LEVSRAIMOZLZAW-OSZJIOELSA-N
Compound name
[(5R,5aS,6S,9aR)-6,9a-bis(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.16785 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 192.7
[M+Na]+ 425.15707 201.2
[M+NH4]+ 420.20167 200.9
[M+K]+ 441.13101 195.2
[M-H]- 401.16057 194.7
[M+Na-2H]- 423.14252 195.0
[M]+ 402.16730 194.4
[M]- 402.16840 194.4
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.