CID 27605

Isonipecotic acid, 1-(3,3-diphenyl-2-oxopropyl)-4-phenyl-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C29H31NO3
SMILES
CCOC(=O)C1(CCN(CC1)CC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H31NO3/c1-2-33-28(32)29(25-16-10-5-11-17-25)18-20-30(21-19-29)22-26(31)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,27H,2,18-22H2,1H3
InChIKey
AVXUUIKFVGHAIS-UHFFFAOYSA-N
Compound name
ethyl 1-(2-oxo-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.2304 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.23768 211.9
[M+Na]+ 464.21962 212.4
[M-H]- 440.22312 220.6
[M+NH4]+ 459.26422 219.2
[M+K]+ 480.19356 207.2
[M+H-H2O]+ 424.22766 199.0
[M+HCOO]- 486.22860 225.6
[M+CH3COO]- 500.24425 229.2
[M+Na-2H]- 462.20507 210.4
[M]+ 441.22985 207.9
[M]- 441.23095 207.9
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.