CID 6452098

2,2',2''-nitrilotriethyl tribenzoate

Structural Information

Molecular Formula
C27H27NO6
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2
InChIKey
OAXKCKGNLUUHEF-UHFFFAOYSA-N
Compound name
2-[bis(2-benzoyloxyethyl)amino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

461.18384 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.19112 212.9
[M+Na]+ 484.17306 213.2
[M-H]- 460.17656 221.7
[M+NH4]+ 479.21766 219.3
[M+K]+ 500.14700 211.3
[M+H-H2O]+ 444.18110 200.7
[M+HCOO]- 506.18204 234.0
[M+CH3COO]- 520.19769 235.1
[M+Na-2H]- 482.15851 212.8
[M]+ 461.18329 218.0
[M]- 461.18439 218.0
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

patents stripe