CID 46839566

Dtxsid501134649

Structural Information

Molecular Formula

C₁₉H₂₁NO₂

SMILES

CC1=CC(=CC=C1)[C@H]2CN(C[C@@H]2C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C19H21NO2/c1-14-6-5-9-16(10-14)17-12-20(13-18(17)19(21)22)11-15-7-3-2-4-8-15/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m1/s1

InChIKey

KKSMMUXMPIVMCZ-MSOLQXFVSA-N

Compound name

(3R,4S)-1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.15723 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.164506	170.6
[M+Na]+	318.146448	176.4
[M-H]-	294.149954	177.5
[M+NH4]+	313.191053	185.3
[M+K]+	334.120388	171.3
[M+H-H2O]+	278.154490	162.0
[M+HCOO]-	340.155431	189.4
[M+CH3COO]-	354.171081	201.1
[M+Na-2H]-	316.131896	170.0
[M]+	295.15668142	168.1
[M]-	295.15777858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.