CID 5742848

Methyl (5.beta.,8.alpha.,9.beta.,10.alpha.,13.alpha.,16.beta.)-kauran-18-oate

Structural Information

Molecular Formula
C21H34O2
SMILES
C[C@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCC[C@@]4(C)C(=O)OC)C
InChI
InChI=1S/C21H34O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h14-17H,5-13H2,1-4H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1
InChIKey
BUVSDORPNUVONA-CXICGXRGSA-N
Compound name
methyl (1R,4S,5R,9S,10R,13R,14S)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.2559 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 182.1
[M+Na]+ 341.24512 186.0
[M-H]- 317.24862 185.1
[M+NH4]+ 336.28972 207.0
[M+K]+ 357.21906 181.2
[M+H-H2O]+ 301.25316 175.4
[M+HCOO]- 363.25410 190.0
[M+CH3COO]- 377.26975 190.5
[M+Na-2H]- 339.23057 182.0
[M]+ 318.25535 176.6
[M]- 318.25645 176.6
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.