CID 497944

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

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3(C2CC=C4[C@H]3COC4=O)C)(C)C
InChI
InChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)15(18)8-11-19(3)14-12-22-17(21)13(14)6-7-16(19)20/h6,14-16H,5,7-12H2,1-4H3/t14-,15+,16?,19+,20+/m1/s1
InChIKey
DCFIJMVSAFTYKV-UPMKSCSISA-N
Compound name
(3aS,3bR,5aS,9aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.22458 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 173.1
[M+Na]+ 325.213798 180.0
[M-H]- 301.217304 178.5
[M+NH4]+ 320.258403 197.7
[M+K]+ 341.187738 175.8
[M+H-H2O]+ 285.221840 166.7
[M+HCOO]- 347.222781 183.1
[M+CH3COO]- 361.238431 183.4
[M+Na-2H]- 323.199246 175.6
[M]+ 302.22403142 168.8
[M]- 302.22512858 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

literature stripe

Patent stripe

No patent data available for this compound.