CID 121596001

Santalyl phenylacetate

Structural Information

Molecular Formula
C23H30O2
SMILES
C/C(=C\CCC1(C2CCC(C2)C1=C)C)/COC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3/b17-8+
InChIKey
FIZFZQIBGCHOJY-CAOOACKPSA-N
Compound name
[(E)-2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

79
Patents

338.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.23186 190.4
[M+Na]+ 361.21380 194.7
[M-H]- 337.21730 195.3
[M+NH4]+ 356.25840 210.9
[M+K]+ 377.18774 189.0
[M+H-H2O]+ 321.22184 184.5
[M+HCOO]- 383.22278 207.4
[M+CH3COO]- 397.23843 212.4
[M+Na-2H]- 359.19925 186.6
[M]+ 338.22403 190.8
[M]- 338.22513 190.8
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

patents stripe