CID 56844117

Nitrilotri-2,1-ethanediyl tris(cyclohexylcarbamate)

Structural Information

Molecular Formula
C27H48N4O6
SMILES
C1CCC(CC1)NC(=O)OCCN(CCOC(=O)NC2CCCCC2)CCOC(=O)NC3CCCCC3
InChI
InChI=1S/C27H48N4O6/c32-25(28-22-10-4-1-5-11-22)35-19-16-31(17-20-36-26(33)29-23-12-6-2-7-13-23)18-21-37-27(34)30-24-14-8-3-9-15-24/h22-24H,1-21H2,(H,28,32)(H,29,33)(H,30,34)
InChIKey
WNYZYIPFDSURGX-UHFFFAOYSA-N
Compound name
2-[bis[2-(cyclohexylcarbamoyloxy)ethyl]amino]ethyl N-cyclohexylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.35736 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.36464 219.8
[M+Na]+ 547.34658 208.9
[M-H]- 523.35008 224.4
[M+NH4]+ 542.39118 222.3
[M+K]+ 563.32052 209.7
[M+H-H2O]+ 507.35462 208.1
[M+HCOO]- 569.35556 231.4
[M+CH3COO]- 583.37121 253.1
[M+Na-2H]- 545.33203 214.7
[M]+ 524.35681 210.6
[M]- 524.35791 210.6
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.