CID 5088389

Ent-7alpha,12beta-dihydroxy-16-kauren-19,6beta-olide

Structural Information

Molecular Formula
C20H28O4
SMILES
CC12CCCC3(C1C(C(C45C2CC(C(C4)C(=C)C5)O)O)OC3=O)C
InChI
InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3
InChIKey
OSYJLXUUZYSFTC-UHFFFAOYSA-N
Compound name
4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 177.6
[M+Na]+ 355.18798 184.4
[M-H]- 331.19148 179.9
[M+NH4]+ 350.23258 202.7
[M+K]+ 371.16192 178.5
[M+H-H2O]+ 315.19602 173.6
[M+HCOO]- 377.19696 182.3
[M+CH3COO]- 391.21261 186.5
[M+Na-2H]- 353.17343 178.0
[M]+ 332.19821 173.5
[M]- 332.19931 173.5
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.