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 190.6
[M+Na]+ 367.26077 192.0
[M-H]- 343.26427 194.8
[M+NH4]+ 362.30537 203.6
[M+K]+ 383.23471 187.6
[M+H-H2O]+ 327.26881 181.7
[M+HCOO]- 389.26975 207.1
[M+CH3COO]- 403.28540 215.6
[M+Na-2H]- 365.24622 188.0
[M]+ 344.27100 190.7
[M]- 344.27210 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.