CID 11437663

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

Structural Information

Molecular Formula
C13H21NO6
SMILES
CCOC(=O)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H21NO6/c1-5-19-11(17)9-7-14(6-8(9)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9-/m1/s1
InChIKey
BHOJIKSQYLVZHD-RKDXNWHRSA-N
Compound name
(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

287.1369 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14418 164.3
[M+Na]+ 310.12612 169.6
[M-H]- 286.12962 165.0
[M+NH4]+ 305.17072 179.9
[M+K]+ 326.10006 170.0
[M+H-H2O]+ 270.13416 159.1
[M+HCOO]- 332.13510 180.0
[M+CH3COO]- 346.15075 196.8
[M+Na-2H]- 308.11157 162.7
[M]+ 287.13635 166.9
[M]- 287.13745 166.9
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