CID 44828614

Rac-(3r,4s)-4-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C16H20BrNO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKey
MXJJJGPIDKFWKX-OLZOCXBDSA-N
Compound name
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.05756 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06484 180.3
[M+Na]+ 392.04678 189.2
[M-H]- 368.05028 186.8
[M+NH4]+ 387.09138 196.4
[M+K]+ 408.02072 178.7
[M+H-H2O]+ 352.05482 179.7
[M+HCOO]- 414.05576 194.5
[M+CH3COO]- 428.07141 207.6
[M+Na-2H]- 390.03223 180.2
[M]+ 369.05701 198.7
[M]- 369.05811 198.7
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

No patent data available for this compound.