CID 392472

Ent-3s,16s,17-trihydroxy-kauran-2-one

Structural Information

Molecular Formula
C20H32O4
SMILES
C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C)O
InChI
InChI=1S/C20H32O4/c1-17(2)14-6-7-19-8-12(20(24,10-19)11-21)4-5-15(19)18(14,3)9-13(22)16(17)23/h12,14-16,21,23-24H,4-11H2,1-3H3/t12-,14-,15+,16-,18-,19+,20-/m1/s1
InChIKey
PDTSXGBDZWSUTI-YFFOHKSQSA-N
Compound name
(1S,4S,6S,9S,10R,13R,14S)-6,14-dihydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 182.3
[M+Na]+ 359.21929 188.7
[M-H]- 335.22279 182.4
[M+NH4]+ 354.26389 207.0
[M+K]+ 375.19323 182.8
[M+H-H2O]+ 319.22733 178.1
[M+HCOO]- 381.22827 187.3
[M+CH3COO]- 395.24392 207.0
[M+Na-2H]- 357.20474 184.3
[M]+ 336.22952 177.0
[M]- 336.23062 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.