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

295
Patents

262.19327 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 165.5
[M+Na]+ 285.182488 172.8
[M-H]- 261.185994 169.7
[M+NH4]+ 280.227093 192.4
[M+K]+ 301.156428 169.1
[M+H-H2O]+ 245.190530 161.7
[M+HCOO]- 307.191471 182.2
[M+CH3COO]- 321.207121 199.2
[M+Na-2H]- 283.167936 166.0
[M]+ 262.19272142 166.5
[M]- 262.19381858 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