CID 129907261

Desoxyarticulin

Structural Information

Molecular Formula
C20H26O4
SMILES
C[C@@H]1CC[C@@]23COC(=O)C2=CCCC3[C@@]1(C)CCC4=CC(=O)OC4
InChI
InChI=1S/C20H26O4/c1-13-6-9-20-12-24-18(22)15(20)4-3-5-16(20)19(13,2)8-7-14-10-17(21)23-11-14/h4,10,13,16H,3,5-9,11-12H2,1-2H3/t13-,16?,19+,20-/m1/s1
InChIKey
JPADNOYXVVHBCB-VPWHWELZSA-N
Compound name
(7S,8R,10aS)-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-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

330.1831 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 176.6
[M+Na]+ 353.17232 183.0
[M-H]- 329.17582 186.2
[M+NH4]+ 348.21692 196.9
[M+K]+ 369.14626 180.9
[M+H-H2O]+ 313.18036 171.7
[M+HCOO]- 375.18130 190.8
[M+CH3COO]- 389.19695 187.7
[M+Na-2H]- 351.15777 176.9
[M]+ 330.18255 176.0
[M]- 330.18365 176.0
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.