CID 52245

73698-75-6

Structural Information

Molecular Formula
C21H36N2O6
SMILES
CCN(CC)CCOCCOCCOCCOCCOC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C21H36N2O6/c1-3-23(4-2)9-10-25-11-12-26-13-14-27-15-16-28-17-18-29-21(24)19-5-7-20(22)8-6-19/h5-8H,3-4,9-18,22H2,1-2H3
InChIKey
GCTVPPCWPRQWHB-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.25732 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.26460 202.0
[M+Na]+ 435.24654 202.8
[M-H]- 411.25004 204.2
[M+NH4]+ 430.29114 211.8
[M+K]+ 451.22048 202.6
[M+H-H2O]+ 395.25458 191.8
[M+HCOO]- 457.25552 224.8
[M+CH3COO]- 471.27117 232.6
[M+Na-2H]- 433.23199 201.2
[M]+ 412.25677 212.4
[M]- 412.25787 212.4
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.