CID 21724006

Cedrenal

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C=O
InChI
InChI=1S/C15H22O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,9-10,12-13H,4-5,7-8H2,1-3H3/t10-,12+,13+,15+/m1/s1
InChIKey
OETRFUZAVAFOBR-HTUGSXCWSA-N
Compound name
(1S,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-8-ene-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

87
Patents

218.16707 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 152.5
[M+Na]+ 241.156288 161.1
[M-H]- 217.159794 157.2
[M+NH4]+ 236.200893 181.3
[M+K]+ 257.130228 156.7
[M+H-H2O]+ 201.164330 148.7
[M+HCOO]- 263.165271 170.8
[M+CH3COO]- 277.180921 191.1
[M+Na-2H]- 239.141736 155.1
[M]+ 218.16652142 152.1
[M]- 218.16761858 152.1
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

patents stripe