CID 557716

5chcaa3ch

Structural Information

Molecular Formula
C21H38O2
SMILES
CCCCCC1CCC(CC1)C(=O)OC2CCC(CC2)CCC
InChI
InChI=1S/C21H38O2/c1-3-5-6-8-18-9-13-19(14-10-18)21(22)23-20-15-11-17(7-4-2)12-16-20/h17-20H,3-16H2,1-2H3
InChIKey
SQVAZYCIRMBSMF-UHFFFAOYSA-N
Compound name
(4-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

322.28717 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.29445 186.2
[M+Na]+ 345.27639 185.3
[M-H]- 321.27989 189.6
[M+NH4]+ 340.32099 199.8
[M+K]+ 361.25033 182.0
[M+H-H2O]+ 305.28443 177.9
[M+HCOO]- 367.28537 199.0
[M+CH3COO]- 381.30102 210.9
[M+Na-2H]- 343.26184 181.7
[M]+ 322.28662 181.2
[M]- 322.28772 181.2
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