CID 58000

100739-57-9

Structural Information

Molecular Formula
C22H34N2O3
SMILES
CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCCC2)C(=O)OCC
InChI
InChI=1S/C22H34N2O3/c1-3-22(21(26)27-4-2,19-13-9-8-10-14-19)20(25)23-15-18-24-16-11-6-5-7-12-17-24/h8-10,13-14H,3-7,11-12,15-18H2,1-2H3,(H,23,25)
InChIKey
WKFDHVSCSSVMOH-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(azocan-1-yl)ethylcarbamoyl]-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.25696 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.26424 172.2
[M+Na]+ 397.24618 173.8
[M-H]- 373.24968 173.7
[M+NH4]+ 392.29078 176.7
[M+K]+ 413.22012 173.5
[M+H-H2O]+ 357.25422 167.0
[M+HCOO]- 419.25516 178.6
[M+CH3COO]- 433.27081 237.8
[M+Na-2H]- 395.23163 170.4
[M]+ 374.25641 170.9
[M]- 374.25751 170.9
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.