CID 3012240

9,11a-methano-11ah-cyclohepta[a]naphthalen-8(9h)-one, 1,2,3,4,4a,5,6,10,11,11b-decahydro-6-hydroxy-4,4,9,11b-tetramethyl-, (4as,6r,9s,11ar,11bs)-

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@]12CC[C@]3(C1)C(=CC2=O)[C@@H](C[C@@H]4[C@@]3(CCCC4(C)C)C)O
InChI
InChI=1S/C20H30O2/c1-17(2)6-5-7-19(4)15(17)11-14(21)13-10-16(22)18(3)8-9-20(13,19)12-18/h10,14-15,21H,5-9,11-12H2,1-4H3/t14-,15+,18+,19+,20+/m1/s1
InChIKey
FCZMHPLGDMXREM-KRUJCJHPSA-N
Compound name
(1R,2S,7S,9R,13S)-9-hydroxy-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.22458 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 174.1
[M+Na]+ 325.213798 181.6
[M-H]- 301.217304 177.2
[M+NH4]+ 320.258403 201.4
[M+K]+ 341.187738 175.6
[M+H-H2O]+ 285.221840 168.1
[M+HCOO]- 347.222781 183.4
[M+CH3COO]- 361.238431 184.0
[M+Na-2H]- 323.199246 177.2
[M]+ 302.22403142 169.9
[M]- 302.22512858 169.9
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.