CID 131752428

(ent-2alpha,3beta,15beta,16beta)-15,16-epoxy-2,3-kauranediol

Structural Information

Molecular Formula
C20H32O3
SMILES
CC1(C2CCC34CC(CCC3C2(CC(C1O)O)C)C5(C4O5)C)C
InChI
InChI=1S/C20H32O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11-16,21-22H,5-10H2,1-4H3
InChIKey
HFKTUZJPXRDTKA-UHFFFAOYSA-N
Compound name
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.23514 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.242416 177.3
[M+Na]+ 343.224358 186.2
[M-H]- 319.227864 180.9
[M+NH4]+ 338.268963 197.8
[M+K]+ 359.198298 182.9
[M+H-H2O]+ 303.232400 173.2
[M+HCOO]- 365.233341 180.2
[M+CH3COO]- 379.248991 186.2
[M+Na-2H]- 341.209806 180.9
[M]+ 320.23459142 177.7
[M]- 320.23568858 177.7
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.