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

19
Patents

374.25696 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.264236 172.2
[M+Na]+ 397.246178 173.8
[M-H]- 373.249684 173.7
[M+NH4]+ 392.290783 176.7
[M+K]+ 413.220118 173.5
[M+H-H2O]+ 357.254220 167.0
[M+HCOO]- 419.255161 178.6
[M+CH3COO]- 433.270811 237.8
[M+Na-2H]- 395.231626 170.4
[M]+ 374.25641142 170.9
[M]- 374.25750858 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

patents stripe