CID 235788

3-(4-(4-(2-meo-carbonyl-et)-cyclohexyl-me)-cyclohexyl)-propionic acid me ester

Structural Information

Molecular Formula
C21H36O4
SMILES
COC(=O)CCC1CCC(CC1)CC2CCC(CC2)CCC(=O)OC
InChI
InChI=1S/C21H36O4/c1-24-20(22)13-11-16-3-7-18(8-4-16)15-19-9-5-17(6-10-19)12-14-21(23)25-2/h16-19H,3-15H2,1-2H3
InChIKey
SXRWFAHEXULFMQ-UHFFFAOYSA-N
Compound name
methyl 3-[4-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]methyl]cyclohexyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.26135 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.268626 190.5
[M+Na]+ 375.250568 189.6
[M-H]- 351.254074 194.0
[M+NH4]+ 370.295173 202.7
[M+K]+ 391.224508 187.4
[M+H-H2O]+ 335.258610 182.2
[M+HCOO]- 397.259551 202.9
[M+CH3COO]- 411.275201 214.5
[M+Na-2H]- 373.236016 185.2
[M]+ 352.26080142 187.1
[M]- 352.26189858 187.1
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.