CID 3053809

Isonipecotic acid, 3,5-bis((dipropylamino)methyl)-4-phenyl-1-propyl-, ethyl ester, oxalate

Structural Information

Molecular Formula
C31H55N3O2
SMILES
CCCN1CC(C(C(C1)CN(CCC)CCC)(C2=CC=CC=C2)C(=O)OCC)CN(CCC)CCC
InChI
InChI=1S/C31H55N3O2/c1-7-18-32(19-8-2)23-28-25-34(22-11-5)26-29(24-33(20-9-3)21-10-4)31(28,30(35)36-12-6)27-16-14-13-15-17-27/h13-17,28-29H,7-12,18-26H2,1-6H3
InChIKey
ICIWHCPIAMMTHR-UHFFFAOYSA-N
Compound name
ethyl 3,5-bis[(dipropylamino)methyl]-4-phenyl-1-propylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.4294 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.43668 234.3
[M+Na]+ 524.41862 232.5
[M-H]- 500.42212 238.7
[M+NH4]+ 519.46322 242.2
[M+K]+ 540.39256 229.6
[M+H-H2O]+ 484.42666 223.1
[M+HCOO]- 546.42760 249.7
[M+CH3COO]- 560.44325 258.8
[M+Na-2H]- 522.40407 228.1
[M]+ 501.42885 239.5
[M]- 501.42995 239.5
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.