CID 3001696

Chembl522636

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)C)C=O
InChI
InChI=1S/C20H32O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1
InChIKey
ACIODAKBJVREKJ-KSLKBLKXSA-N
Compound name
(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
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]+ 321.24242 181.1
[M+Na]+ 343.22436 186.3
[M-H]- 319.22786 181.9
[M+NH4]+ 338.26896 206.5
[M+K]+ 359.19830 180.2
[M+H-H2O]+ 303.23240 175.4
[M+HCOO]- 365.23334 187.6
[M+CH3COO]- 379.24899 189.2
[M+Na-2H]- 341.20981 183.7
[M]+ 320.23459 175.0
[M]- 320.23569 175.0
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.