CID 14473338

84078-44-4

Structural Information

Molecular Formula
C27H42O2
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2CCC(CC2)C3CCC(CC3)CCC
InChI
InChI=1S/C27H42O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h11-12,19-21,23-25H,3-10,13-18H2,1-2H3
InChIKey
QDZHKLQGOIWETL-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

398.31848 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 205.5
[M+Na]+ 421.30770 204.1
[M-H]- 397.31120 211.6
[M+NH4]+ 416.35230 215.6
[M+K]+ 437.28164 198.9
[M+H-H2O]+ 381.31574 195.2
[M+HCOO]- 443.31668 217.5
[M+CH3COO]- 457.33233 225.6
[M+Na-2H]- 419.29315 199.5
[M]+ 398.31793 200.1
[M]- 398.31903 200.1
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

patents stripe