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
cis-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]+ 345.278826 190.6
[M+Na]+ 367.260768 192.0
[M-H]- 343.264274 194.8
[M+NH4]+ 362.305373 203.6
[M+K]+ 383.234708 187.6
[M+H-H2O]+ 327.268810 181.7
[M+HCOO]- 389.269751 207.1
[M+CH3COO]- 403.285401 215.6
[M+Na-2H]- 365.246216 188.0
[M]+ 344.27100142 190.7
[M]- 344.27209858 190.7
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.