CID 54180

Brn 3470187

Structural Information

Molecular Formula
C28H50N2O3
SMILES
CCCCN(CCCC)CCOCC1=CC=C(C=C1)C(=O)OCCN(CCCC)CCCC
InChI
InChI=1S/C28H50N2O3/c1-5-9-17-29(18-10-6-2)21-23-32-25-26-13-15-27(16-14-26)28(31)33-24-22-30(19-11-7-3)20-12-8-4/h13-16H,5-12,17-25H2,1-4H3
InChIKey
HQYBEQMNAAXLAR-UHFFFAOYSA-N
Compound name
2-(dibutylamino)ethyl 4-[2-(dibutylamino)ethoxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.38214 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.38942 227.7
[M+Na]+ 485.37136 226.2
[M-H]- 461.37486 230.6
[M+NH4]+ 480.41596 236.6
[M+K]+ 501.34530 224.0
[M+H-H2O]+ 445.37940 216.8
[M+HCOO]- 507.38034 248.6
[M+CH3COO]- 521.39599 250.8
[M+Na-2H]- 483.35681 222.9
[M]+ 462.38159 238.7
[M]- 462.38269 238.7
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.