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]+ 301.25261 173.8
[M+Na]+ 323.23455 181.4
[M-H]- 299.23805 178.2
[M+NH4]+ 318.27915 202.0
[M+K]+ 339.20849 175.3
[M+H-H2O]+ 283.24259 167.2
[M+HCOO]- 345.24353 184.2
[M+CH3COO]- 359.25918 184.1
[M+Na-2H]- 321.22000 176.4
[M]+ 300.24478 170.1
[M]- 300.24588 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.