CID 5743078

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

Structural Information

Molecular Formula
C21H32O
SMILES
CC1C[C@@H]2[C@](CCCC2(C)C)([C@]34C1=CC(=O)C(C3)(CC4)C)C
InChI
InChI=1S/C21H32O/c1-14-11-16-18(2,3)7-6-8-20(16,5)21-10-9-19(4,13-21)17(22)12-15(14)21/h12,14,16H,6-11,13H2,1-5H3/t14?,16-,19?,20-,21-/m0/s1
InChIKey
OSLZCORAFCEYPD-CHJOCUNTSA-N
Compound name
(1R,2S,7S)-2,6,6,9,13-pentamethyltetracyclo[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

300.24533 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.252606 173.8
[M+Na]+ 323.234548 181.4
[M-H]- 299.238054 178.2
[M+NH4]+ 318.279153 202.0
[M+K]+ 339.208488 175.3
[M+H-H2O]+ 283.242590 167.2
[M+HCOO]- 345.243531 184.2
[M+CH3COO]- 359.259181 184.1
[M+Na-2H]- 321.219996 176.4
[M]+ 300.24478142 170.1
[M]- 300.24587858 170.1
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.