CID 536366

Ent-17-acetoxy-16b-kauran-19-al

Structural Information

Molecular Formula
C22H34O3
SMILES
CC(=O)OCC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C=O
InChI
InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3
InChIKey
AXCCTUATUTWPBD-UHFFFAOYSA-N
Compound name
(5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2508 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 188.0
[M+Na]+ 369.24002 191.6
[M-H]- 345.24352 190.7
[M+NH4]+ 364.28462 211.6
[M+K]+ 385.21396 186.7
[M+H-H2O]+ 329.24806 181.3
[M+HCOO]- 391.24900 195.9
[M+CH3COO]- 405.26465 214.4
[M+Na-2H]- 367.22547 187.9
[M]+ 346.25025 183.7
[M]- 346.25135 183.7
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.