CID 495571

Ent-16beta-methoxy-19-kauranoic acid

Structural Information

Molecular Formula
C21H34O3
SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(C)OC)(C)C(=O)O
InChI
InChI=1S/C21H34O3/c1-18-9-5-10-19(2,17(22)23)15(18)8-11-21-12-14(6-7-16(18)21)20(3,13-21)24-4/h14-16H,5-13H2,1-4H3,(H,22,23)
InChIKey
VYVVNCBNYVCVGC-UHFFFAOYSA-N
Compound name
14-methoxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2508 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 184.5
[M+Na]+ 357.24002 189.2
[M-H]- 333.24352 186.4
[M+NH4]+ 352.28462 209.9
[M+K]+ 373.21396 184.3
[M+H-H2O]+ 317.24806 178.6
[M+HCOO]- 379.24900 191.1
[M+CH3COO]- 393.26465 210.4
[M+Na-2H]- 355.22547 185.8
[M]+ 334.25025 179.7
[M]- 334.25135 179.7
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.