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]+ 303.23186 173.1
[M+Na]+ 325.21380 180.0
[M-H]- 301.21730 178.5
[M+NH4]+ 320.25840 197.7
[M+K]+ 341.18774 175.8
[M+H-H2O]+ 285.22184 166.7
[M+HCOO]- 347.22278 183.1
[M+CH3COO]- 361.23843 183.4
[M+Na-2H]- 323.19925 175.6
[M]+ 302.22403 168.8
[M]- 302.22513 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.