CID 56869

95135-77-6

Structural Information

Molecular Formula
C21H39NO3
SMILES
CCN(CC)CCOC(=O)C(C1CCCCCC1)C2(CCCCC2)O
InChI
InChI=1S/C21H39NO3/c1-3-22(4-2)16-17-25-20(23)19(18-12-8-5-6-9-13-18)21(24)14-10-7-11-15-21/h18-19,24H,3-17H2,1-2H3
InChIKey
BOZYWQOUGHCCSY-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-cycloheptyl-2-(1-hydroxycyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.293 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.300276 187.4
[M+Na]+ 376.282218 183.0
[M-H]- 352.285724 191.4
[M+NH4]+ 371.326823 199.6
[M+K]+ 392.256158 185.9
[M+H-H2O]+ 336.290260 180.0
[M+HCOO]- 398.291201 199.1
[M+CH3COO]- 412.306851 216.5
[M+Na-2H]- 374.267666 183.8
[M]+ 353.29245142 178.7
[M]- 353.29354858 178.7
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.