CID 21351046

Meochbzo5ch

Structural Information

Molecular Formula
C25H38O3
SMILES
CCCCCC1CCC(CC1)OC(=O)C2=CC=C(C=C2)C3CCC(CC3)OC
InChI
InChI=1S/C25H38O3/c1-3-4-5-6-19-7-15-24(16-8-19)28-25(26)22-11-9-20(10-12-22)21-13-17-23(27-2)18-14-21/h9-12,19,21,23-24H,3-8,13-18H2,1-2H3
InChIKey
OXCPQFKTAITMMF-UHFFFAOYSA-N
Compound name
(4-pentylcyclohexyl) 4-(4-methoxycyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

386.2821 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.28938 199.8
[M+Na]+ 409.27132 199.1
[M-H]- 385.27482 206.3
[M+NH4]+ 404.31592 210.3
[M+K]+ 425.24526 195.1
[M+H-H2O]+ 369.27936 189.6
[M+HCOO]- 431.28030 212.7
[M+CH3COO]- 445.29595 221.8
[M+Na-2H]- 407.25677 194.9
[M]+ 386.28155 195.2
[M]- 386.28265 195.2
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

patents stripe