CID 20230918

3bchcaa3bch

Structural Information

Molecular Formula

C₃₁H₅₄O₂

SMILES

CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3CCC(CC3)C4CCC(CC4)CCC

InChI

InChI=1S/C31H54O2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26/h23-30H,3-22H2,1-2H3

InChIKey

RETPLIIHNXXDSC-UHFFFAOYSA-N

Compound name

[4-(4-propylcyclohexyl)cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 458.41238 Da
Monoisotopic Mass: 11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	459.419656	223.6
[M+Na]+	481.401598	216.4
[M-H]-	457.405104	230.1
[M+NH4]+	476.446203	230.1
[M+K]+	497.375538	211.0
[M+H-H2O]+	441.409640	211.9
[M+HCOO]-	503.410581	226.5
[M+CH3COO]-	517.426231	237.0
[M+Na-2H]-	479.387046	211.0
[M]+	458.41183142	208.4
[M]-	458.41292858	208.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe