CID 139022806

1903832-20-1

Structural Information

Molecular Formula

C₁₃H₂₁NO₆

SMILES

CCOC(=O)[C@@H]1CCN([C@@H]1C(=O)O)C(=O)OC(C)(C)C

InChI

InChI=1S/C13H21NO6/c1-5-19-11(17)8-6-7-14(9(8)10(15)16)12(18)20-13(2,3)4/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9+/m1/s1

InChIKey

QTXGCIJBUIHPGR-BDAKNGLRSA-N

Compound name

(2S,3R)-3-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 287.1369 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.144176	164.3
[M+Na]+	310.126118	169.6
[M-H]-	286.129624	165.0
[M+NH4]+	305.170723	179.9
[M+K]+	326.100058	170.0
[M+H-H2O]+	270.134160	159.1
[M+HCOO]-	332.135101	180.0
[M+CH3COO]-	346.150751	196.8
[M+Na-2H]-	308.111566	162.7
[M]+	287.13635142	166.9
[M]-	287.13744858	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe