CID 214310

28060-45-9

Structural Information

Molecular Formula
C24H31N3O4
SMILES
CC1CC(C(CN1C)(C)CN(C)C)(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H31N3O4/c1-18-15-24(20-9-7-6-8-10-20,23(2,16-25(3)4)17-26(18)5)31-22(28)19-11-13-21(14-12-19)27(29)30/h6-14,18H,15-17H2,1-5H3
InChIKey
SSYDMOZEUYCUMF-UHFFFAOYSA-N
Compound name
[5-[(dimethylamino)methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.23145 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.23873 201.9
[M+Na]+ 448.22067 204.9
[M-H]- 424.22417 210.5
[M+NH4]+ 443.26527 213.1
[M+K]+ 464.19461 198.8
[M+H-H2O]+ 408.22871 196.2
[M+HCOO]- 470.22965 220.4
[M+CH3COO]- 484.24530 228.1
[M+Na-2H]- 446.20612 204.5
[M]+ 425.23090 200.8
[M]- 425.23200 200.8
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.