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]+ 354.30028 187.4
[M+Na]+ 376.28222 183.0
[M-H]- 352.28572 191.4
[M+NH4]+ 371.32682 199.6
[M+K]+ 392.25616 185.9
[M+H-H2O]+ 336.29026 180.0
[M+HCOO]- 398.29120 199.1
[M+CH3COO]- 412.30685 216.5
[M+Na-2H]- 374.26767 183.8
[M]+ 353.29245 178.7
[M]- 353.29355 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.