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]+ 437.30504 214.2
[M+Na]+ 459.28698 214.8
[M-H]- 435.29048 221.1
[M+NH4]+ 454.33158 222.8
[M+K]+ 475.26092 209.3
[M+H-H2O]+ 419.29502 203.0
[M+HCOO]- 481.29596 230.0
[M+CH3COO]- 495.31161 232.3
[M+Na-2H]- 457.27243 210.1
[M]+ 436.29721 215.2
[M]- 436.29831 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.