CID 630219

Ent-16b,19-kauranediol 19-acetate

Structural Information

Molecular Formula
C22H36O3
SMILES
CC(=O)OCC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)C
InChI
InChI=1S/C22H36O3/c1-15(23)25-14-19(2)9-5-10-20(3)17(19)8-11-22-12-16(6-7-18(20)22)21(4,24)13-22/h16-18,24H,5-14H2,1-4H3
InChIKey
AELNFENJKQXLPW-UHFFFAOYSA-N
Compound name
(14-hydroxy-5,9,14-trimethyl-5-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

348.26645 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 189.0
[M+Na]+ 371.25567 193.3
[M-H]- 347.25917 190.7
[M+NH4]+ 366.30027 213.9
[M+K]+ 387.22961 188.2
[M+H-H2O]+ 331.26371 182.9
[M+HCOO]- 393.26465 195.2
[M+CH3COO]- 407.28030 212.7
[M+Na-2H]- 369.24112 189.7
[M]+ 348.26590 184.3
[M]- 348.26700 184.3
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.