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]+ 303.23186 174.1
[M+Na]+ 325.21380 181.6
[M-H]- 301.21730 177.2
[M+NH4]+ 320.25840 201.4
[M+K]+ 341.18774 175.6
[M+H-H2O]+ 285.22184 168.1
[M+HCOO]- 347.22278 183.4
[M+CH3COO]- 361.23843 184.0
[M+Na-2H]- 323.19925 177.2
[M]+ 302.22403 169.9
[M]- 302.22513 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.