CID 129906879

(7s,8r,10as)-7-[2-(2-hydroxy-5-oxo-2h-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1h-benzo[d]isobenzofuran-3-one

Structural Information

Molecular Formula
C20H26O5
SMILES
C[C@@H]1CC[C@@]23COC(=O)C2=CCCC3[C@@]1(C)CCC4=CC(=O)OC4O
InChI
InChI=1S/C20H26O5/c1-12-6-9-20-11-24-18(23)14(20)4-3-5-15(20)19(12,2)8-7-13-10-16(21)25-17(13)22/h4,10,12,15,17,22H,3,5-9,11H2,1-2H3/t12-,15?,17?,19+,20-/m1/s1
InChIKey
BTCCLTIFDXJLLY-TWRPLUOESA-N
Compound name
(7S,8R,10aS)-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.178 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18528 179.2
[M+Na]+ 369.16722 185.9
[M-H]- 345.17072 187.8
[M+NH4]+ 364.21182 198.4
[M+K]+ 385.14116 183.7
[M+H-H2O]+ 329.17526 175.0
[M+HCOO]- 391.17620 192.0
[M+CH3COO]- 405.19185 209.7
[M+Na-2H]- 367.15267 179.2
[M]+ 346.17745 178.9
[M]- 346.17855 178.9
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.