CID 3020280

85005-66-9

Structural Information

Molecular Formula
C27H36O2
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CCC
InChI
InChI=1S/C27H36O2/c1-3-5-6-8-22-9-13-23(14-10-22)24-15-17-25(18-16-24)27(28)29-26-19-11-21(7-4-2)12-20-26/h11-12,15-20,22-23H,3-10,13-14H2,1-2H3
InChIKey
VDXLRVQMTSSZRM-UHFFFAOYSA-N
Compound name
(4-propylphenyl) 4-(4-pentylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

392.27155 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.27883 202.9
[M+Na]+ 415.26077 216.3
[M+NH4]+ 410.30537 210.9
[M+K]+ 431.23471 205.9
[M-H]- 391.26427 209.6
[M+Na-2H]- 413.24622 210.6
[M]+ 392.27100 206.8
[M]- 392.27210 206.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe