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]+ 315.23186 173.9
[M+Na]+ 337.21380 182.5
[M-H]- 313.21730 178.6
[M+NH4]+ 332.25840 201.7
[M+K]+ 353.18774 176.6
[M+H-H2O]+ 297.22184 167.9
[M+HCOO]- 359.22278 184.6
[M+CH3COO]- 373.23843 184.6
[M+Na-2H]- 335.19925 176.6
[M]+ 314.22403 171.5
[M]- 314.22513 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.