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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.41966 223.6
[M+Na]+ 481.40160 216.4
[M-H]- 457.40510 230.1
[M+NH4]+ 476.44620 230.1
[M+K]+ 497.37554 211.0
[M+H-H2O]+ 441.40964 211.9
[M+HCOO]- 503.41058 226.5
[M+CH3COO]- 517.42623 237.0
[M+Na-2H]- 479.38705 211.0
[M]+ 458.41183 208.4
[M]- 458.41293 208.4
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