CID 3040173

51734-78-2

Structural Information

Molecular Formula
C21H33NO4
SMILES
CCCCN(CCCC)CC(COC(=O)CC)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C21H33NO4/c1-4-7-14-22(15-8-5-2)16-19(17-25-20(23)6-3)26-21(24)18-12-10-9-11-13-18/h9-13,19H,4-8,14-17H2,1-3H3
InChIKey
SCHJULJUUFKHAG-UHFFFAOYSA-N
Compound name
[1-(dibutylamino)-3-propanoyloxypropan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.24097 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.24825 194.8
[M+Na]+ 386.23019 196.0
[M-H]- 362.23369 197.7
[M+NH4]+ 381.27479 207.1
[M+K]+ 402.20413 195.0
[M+H-H2O]+ 346.23823 185.9
[M+HCOO]- 408.23917 215.1
[M+CH3COO]- 422.25482 223.0
[M+Na-2H]- 384.21564 192.4
[M]+ 363.24042 201.8
[M]- 363.24152 201.8
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.