CID 53416197

3obzo5chp

Structural Information

Molecular Formula
C27H36O3
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCC
InChI
InChI=1S/C27H36O3/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-18-26(19-13-23)30-27(28)24-14-16-25(17-15-24)29-20-4-2/h12-19,21-22H,3-11,20H2,1-2H3
InChIKey
HLJDQIBXPVQNOG-UHFFFAOYSA-N
Compound name
[4-(4-pentylcyclohexyl)phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.26645 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.27373 205.4
[M+Na]+ 431.25567 206.9
[M-H]- 407.25917 212.7
[M+NH4]+ 426.30027 215.2
[M+K]+ 447.22961 201.8
[M+H-H2O]+ 391.26371 194.6
[M+HCOO]- 453.26465 221.9
[M+CH3COO]- 467.28030 226.5
[M+Na-2H]- 429.24112 202.4
[M]+ 408.26590 205.7
[M]- 408.26700 205.7
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.