CID 206566

28143-78-4

Structural Information

Molecular Formula
C27H35N3O4
SMILES
CC1CC(C(CN1C)(C)CN2CCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H35N3O4/c1-21-18-27(23-10-6-4-7-11-23,34-25(31)22-12-14-24(15-13-22)30(32)33)26(2,19-28(21)3)20-29-16-8-5-9-17-29/h4,6-7,10-15,21H,5,8-9,16-20H2,1-3H3
InChIKey
KLXQEXJMHHWABV-UHFFFAOYSA-N
Compound name
[1,2,5-trimethyl-4-phenyl-5-(piperidin-1-ylmethyl)piperidin-4-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.26276 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.27004 215.9
[M+Na]+ 488.25198 216.0
[M-H]- 464.25548 223.5
[M+NH4]+ 483.29658 222.6
[M+K]+ 504.22592 207.9
[M+H-H2O]+ 448.26002 207.1
[M+HCOO]- 510.26096 227.2
[M+CH3COO]- 524.27661 228.8
[M+Na-2H]- 486.23743 216.2
[M]+ 465.26221 208.5
[M]- 465.26331 208.5
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.