CID 124834399

Rac-(3r,4r)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C15H21NO2
SMILES
CCC[C@@H]1CN(C[C@H]1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C15H21NO2/c1-2-6-13-10-16(11-14(13)15(17)18)9-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,17,18)/t13-,14-/m1/s1
InChIKey
UMRXNHLOLHXPOS-ZIAGYGMSSA-N
Compound name
(3S,4S)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.15723 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.164506 159.4
[M+Na]+ 270.146448 164.8
[M-H]- 246.149954 162.9
[M+NH4]+ 265.191053 176.3
[M+K]+ 286.120388 161.2
[M+H-H2O]+ 230.154490 152.0
[M+HCOO]- 292.155431 178.2
[M+CH3COO]- 306.171081 192.0
[M+Na-2H]- 268.131896 159.3
[M]+ 247.15668142 157.7
[M]- 247.15777858 157.7
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

patents stripe