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 170.6
[M+Na]+ 318.14645 176.4
[M-H]- 294.14995 177.5
[M+NH4]+ 313.19105 185.3
[M+K]+ 334.12039 171.3
[M+H-H2O]+ 278.15449 162.0
[M+HCOO]- 340.15543 189.4
[M+CH3COO]- 354.17108 201.1
[M+Na-2H]- 316.13190 170.0
[M]+ 295.15668 168.1
[M]- 295.15778 168.1
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.