CID 44445572

Chembl253558

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)C)CO
InChI
InChI=1S/C20H30O2/c1-13-14-5-6-16-19(3)9-4-8-18(2,12-21)15(19)7-10-20(16,11-14)17(13)22/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16+,18-,19-,20-/m1/s1
InChIKey
NYWYTVLBFMICLI-SLBIIXIFSA-N
Compound name
(1R,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.22458 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 175.7
[M+Na]+ 325.213798 181.2
[M-H]- 301.217304 177.9
[M+NH4]+ 320.258403 200.8
[M+K]+ 341.187738 174.6
[M+H-H2O]+ 285.221840 169.7
[M+HCOO]- 347.222781 183.7
[M+CH3COO]- 361.238431 184.5
[M+Na-2H]- 323.199246 176.6
[M]+ 302.22403142 168.7
[M]- 302.22512858 168.7
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.