CID 3050012

65446-91-5

Structural Information

Molecular Formula
C28H48N2O3
SMILES
CCCCN(CCCC)CC(CCC(=O)N(CCCC)CCCC)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C28H48N2O3/c1-5-9-20-29(21-10-6-2)24-26(33-28(32)25-16-14-13-15-17-25)18-19-27(31)30(22-11-7-3)23-12-8-4/h13-17,26H,5-12,18-24H2,1-4H3
InChIKey
VPMYNYYORPJEDT-UHFFFAOYSA-N
Compound name
[1,5-bis(dibutylamino)-5-oxopentan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.3665 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.37378 227.9
[M+Na]+ 483.35572 225.4
[M-H]- 459.35922 230.7
[M+NH4]+ 478.40032 236.5
[M+K]+ 499.32966 223.7
[M+H-H2O]+ 443.36376 217.3
[M+HCOO]- 505.36470 247.1
[M+CH3COO]- 519.38035 249.7
[M+Na-2H]- 481.34117 221.4
[M]+ 460.36595 236.5
[M]- 460.36705 236.5
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.