CID 17991625

81929-44-4

Structural Information

Molecular Formula
C29H40O2
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CCCCC
InChI
InChI=1S/C29H40O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h13-14,17-23,25H,3-12,15-16H2,1-2H3
InChIKey
ILPSJDLONAPDJJ-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

420.30283 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.31011 211.0
[M+Na]+ 443.29205 211.8
[M-H]- 419.29555 218.0
[M+NH4]+ 438.33665 220.4
[M+K]+ 459.26599 205.6
[M+H-H2O]+ 403.30009 200.1
[M+HCOO]- 465.30103 226.6
[M+CH3COO]- 479.31668 230.3
[M+Na-2H]- 441.27750 206.8
[M]+ 420.30228 210.6
[M]- 420.30338 210.6
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