CID 3315466

81929-40-0

Structural Information

Molecular Formula
C27H36O2
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C3CCC(CC3)CCC
InChI
InChI=1S/C27H36O2/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/h11-12,15-21,23H,3-10,13-14H2,1-2H3
InChIKey
IWQWRFCCDBDLGY-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-(4-propylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 202.1
[M+Na]+ 415.26077 203.8
[M-H]- 391.26427 209.5
[M+NH4]+ 410.30537 212.7
[M+K]+ 431.23471 198.0
[M+H-H2O]+ 375.26881 191.6
[M+HCOO]- 437.26975 218.5
[M+CH3COO]- 451.28540 224.5
[M+Na-2H]- 413.24622 199.0
[M]+ 392.27100 201.0
[M]- 392.27210 201.0
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