CID 102120

Cedrenyl acetate

Structural Information

Molecular Formula
C17H26O2
SMILES
C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)COC(=O)C
InChI
InChI=1S/C17H26O2/c1-11-5-6-15-16(3,4)14-9-17(11,15)8-7-13(14)10-19-12(2)18/h7,11,14-15H,5-6,8-10H2,1-4H3/t11-,14+,15+,17+/m1/s1
InChIKey
AICQDCHSUWFHCC-ZUFFMMDNSA-N
Compound name
[(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

192
Patents

262.19327 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 165.5
[M+Na]+ 285.18249 172.8
[M-H]- 261.18599 169.7
[M+NH4]+ 280.22709 192.4
[M+K]+ 301.15643 169.1
[M+H-H2O]+ 245.19053 161.7
[M+HCOO]- 307.19147 182.2
[M+CH3COO]- 321.20712 199.2
[M+Na-2H]- 283.16794 166.0
[M]+ 262.19272 166.5
[M]- 262.19382 166.5
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