CID 3012239

9,11a-methano-11ah-cyclohepta[a]naphthalene-8,10(9h,11h)-dione, 1,2,3,4,4a,5,6,11b-octahydro-4,4,6,9,11b-pentamethyl-, (4as,9r,11as,11bs)-

Structural Information

Molecular Formula
C21H30O2
SMILES
CC1C[C@@H]2[C@](CCCC2(C)C)([C@]34C1=CC(=O)[C@](C3)(C(=O)C4)C)C
InChI
InChI=1S/C21H30O2/c1-13-9-15-18(2,3)7-6-8-20(15,5)21-11-17(23)19(4,12-21)16(22)10-14(13)21/h10,13,15H,6-9,11-12H2,1-5H3/t13?,15-,19-,20-,21-/m0/s1
InChIKey
MPAMWTCUXIHONH-WMQPYUFGSA-N
Compound name
(1S,2S,7S,13R)-2,6,6,9,13-pentamethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-ene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.22458 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.231856 173.9
[M+Na]+ 337.213798 182.5
[M-H]- 313.217304 178.6
[M+NH4]+ 332.258403 201.7
[M+K]+ 353.187738 176.6
[M+H-H2O]+ 297.221840 167.9
[M+HCOO]- 359.222781 184.6
[M+CH3COO]- 373.238431 184.6
[M+Na-2H]- 335.199246 176.6
[M]+ 314.22403142 171.5
[M]- 314.22512858 171.5
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.