CID 214314

28060-47-1

Structural Information

Molecular Formula
C28H37N3O4
SMILES
CC1CC(C(CN1C)(C)CN2CCCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C28H37N3O4/c1-22-19-28(24-11-7-6-8-12-24,35-26(32)23-13-15-25(16-14-23)31(33)34)27(2,20-29(22)3)21-30-17-9-4-5-10-18-30/h6-8,11-16,22H,4-5,9-10,17-21H2,1-3H3
InChIKey
USUJTGHDHHUKQA-UHFFFAOYSA-N
Compound name
[5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.2784 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.28568 222.7
[M+Na]+ 502.26762 222.0
[M-H]- 478.27112 231.1
[M+NH4]+ 497.31222 228.5
[M+K]+ 518.24156 218.1
[M+H-H2O]+ 462.27566 213.8
[M+HCOO]- 524.27660 233.4
[M+CH3COO]- 538.29225 230.4
[M+Na-2H]- 500.25307 221.7
[M]+ 479.27785 213.0
[M]- 479.27895 213.0
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

No patent data available for this compound.