CID 131752509

(ent-15beta)-15,19-dihydroxy-7-trachylobanone

Structural Information

Molecular Formula
C20H30O3
SMILES
CC1(CCCC2(C1CC(=O)C34C2CC5C(C3)C5(C4O)C)C)CO
InChI
InChI=1S/C20H30O3/c1-17(10-21)5-4-6-18(2)13(17)8-15(22)20-9-12-11(7-14(18)20)19(12,3)16(20)23/h11-14,16,21,23H,4-10H2,1-3H3
InChIKey
SSTASBUCOHAYRJ-UHFFFAOYSA-N
Compound name
16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 175.6
[M+Na]+ 341.20870 182.9
[M-H]- 317.21220 175.2
[M+NH4]+ 336.25330 198.2
[M+K]+ 357.18264 177.1
[M+H-H2O]+ 301.21674 169.9
[M+HCOO]- 363.21768 175.5
[M+CH3COO]- 377.23333 183.1
[M+Na-2H]- 339.19415 180.5
[M]+ 318.21893 178.5
[M]- 318.22003 178.5
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.