CID 53416196

5obzo5chp

Structural Information

Molecular Formula
C29H40O3
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)OCCCCC
InChI
InChI=1S/C29H40O3/c1-3-5-7-9-23-10-12-24(13-11-23)25-14-20-28(21-15-25)32-29(30)26-16-18-27(19-17-26)31-22-8-6-4-2/h14-21,23-24H,3-13,22H2,1-2H3
InChIKey
ZIPVEHGURPTFEO-UHFFFAOYSA-N
Compound name
[4-(4-pentylcyclohexyl)phenyl] 4-pentoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.29776 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.305036 214.2
[M+Na]+ 459.286978 214.8
[M-H]- 435.290484 221.1
[M+NH4]+ 454.331583 222.8
[M+K]+ 475.260918 209.3
[M+H-H2O]+ 419.295020 203.0
[M+HCOO]- 481.295961 230.0
[M+CH3COO]- 495.311611 232.3
[M+Na-2H]- 457.272426 210.1
[M]+ 436.29721142 215.2
[M]- 436.29830858 215.2
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.