CID 497953

(3br,5ar,9ar)-3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e]isobenzofuran-7-one

Structural Information

Molecular Formula
C20H28O2
SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3(C2CCC4=COC=C43)C)(C)C
InChI
InChI=1S/C20H28O2/c1-18(2)15-7-9-19(3)14-12-22-11-13(14)5-6-16(19)20(15,4)10-8-17(18)21/h11-12,15-16H,5-10H2,1-4H3/t15-,16?,19-,20-/m0/s1
InChIKey
ZSAKOJOVIGHCNS-WAWJRMBCSA-N
Compound name
(3bR,5aR,9aR)-3b,6,6,9a-tetramethyl-4,5,5a,8,9,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.20892 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 171.7
[M+Na]+ 323.19814 179.6
[M-H]- 299.20164 177.6
[M+NH4]+ 318.24274 196.5
[M+K]+ 339.17208 175.3
[M+H-H2O]+ 283.20618 165.2
[M+HCOO]- 345.20712 183.2
[M+CH3COO]- 359.22277 182.6
[M+Na-2H]- 321.18359 175.2
[M]+ 300.20837 168.8
[M]- 300.20947 168.8
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.