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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16451 172.0
[M+Na]+ 318.14645 185.1
[M+NH4]+ 313.19105 179.9
[M+K]+ 334.12039 179.4
[M-H]- 294.14995 176.9
[M+Na-2H]- 316.13190 179.8
[M]+ 295.15668 175.2
[M]- 295.15778 175.2
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.