CID 57008

Br 83

Structural Information

Molecular Formula
C21H32N2O3
SMILES
CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCC2)C(=O)OCC
InChI
InChI=1S/C21H32N2O3/c1-3-21(20(25)26-4-2,18-12-8-7-9-13-18)19(24)22-14-17-23-15-10-5-6-11-16-23/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3,(H,22,24)
InChIKey
ODOFRNAMDGQWDQ-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(azepan-1-yl)ethylcarbamoyl]-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.2413 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.24858 189.5
[M+Na]+ 383.23052 195.3
[M+NH4]+ 378.27512 193.9
[M+K]+ 399.20446 191.4
[M-H]- 359.23402 190.5
[M+Na-2H]- 381.21597 193.2
[M]+ 360.24075 190.3
[M]- 360.24185 190.3
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.