CID 235788

6337-77-5

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]+ 353.26863 189.7
[M+Na]+ 375.25057 196.8
[M+NH4]+ 370.29517 195.7
[M+K]+ 391.22451 190.7
[M-H]- 351.25407 191.5
[M+Na-2H]- 373.23602 191.0
[M]+ 352.26080 190.7
[M]- 352.26190 190.7
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.