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]+ 450.311506 216.3
[M+Na]+ 472.293448 217.2
[M-H]- 448.296954 224.5
[M+NH4]+ 467.338053 224.1
[M+K]+ 488.267388 216.0
[M+H-H2O]+ 432.301490 203.4
[M+HCOO]- 494.302431 226.8
[M+CH3COO]- 508.318081 221.1
[M+Na-2H]- 470.278896 213.0
[M]+ 449.30368142 206.5
[M]- 449.30477858 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.