CID 90477405

81288-16-6

Structural Information

Molecular Formula
C23H36O2
SMILES
CCCCCCC[C@@H]1CC(CC[C@H]1C(=O)OC2=CC=CC=C2)CCC
InChI
InChI=1S/C23H36O2/c1-3-5-6-7-9-13-20-18-19(12-4-2)16-17-22(20)23(24)25-21-14-10-8-11-15-21/h8,10-11,14-15,19-20,22H,3-7,9,12-13,16-18H2,1-2H3/t19?,20-,22-/m1/s1
InChIKey
ZSXQZEVRBLDWDV-NQUCAWMESA-N
Compound name
phenyl (1R,2R)-2-heptyl-4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.27155 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.27883 190.5
[M+Na]+ 367.26077 201.4
[M+NH4]+ 362.30537 198.0
[M+K]+ 383.23471 192.2
[M-H]- 343.26427 194.4
[M+Na-2H]- 365.24622 195.4
[M]+ 344.27100 193.1
[M]- 344.27210 193.1
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

No patent data available for this compound.