CID 3056642

73816-92-9

Structural Information

Molecular Formula
C28H39N3O2
SMILES
CC1CC(C(CN1C)(C)CN2CCCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C28H39N3O2/c1-22-19-28(24-11-7-6-8-12-24,33-26(32)23-13-15-25(29)16-14-23)27(2,20-30(22)3)21-31-17-9-4-5-10-18-31/h6-8,11-16,22H,4-5,9-10,17-21,29H2,1-3H3
InChIKey
HUIBCQOYFHPXLB-UHFFFAOYSA-N
Compound name
[5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.30423 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.31151 216.3
[M+Na]+ 472.29345 217.2
[M-H]- 448.29695 224.5
[M+NH4]+ 467.33805 224.1
[M+K]+ 488.26739 216.0
[M+H-H2O]+ 432.30149 203.4
[M+HCOO]- 494.30243 226.8
[M+CH3COO]- 508.31808 221.1
[M+Na-2H]- 470.27890 213.0
[M]+ 449.30368 206.5
[M]- 449.30478 206.5
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.