CID 56971989

1820575-20-9

Structural Information

Molecular Formula

C₁₄H₁₉NO₄S

SMILES

CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CSC=C2

InChI

InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-10(9-4-5-20-8-9)11(7-15)12(16)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,16,17)/t10-,11+/m1/s1

InChIKey

SMFRPIXMKBJZBM-MNOVXSKESA-N

Compound name

(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.1035 Da
Monoisotopic Mass: 1.8
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]+	298.110776	171.6
[M+Na]+	320.092718	177.9
[M-H]-	296.096224	176.2
[M+NH4]+	315.137323	189.2
[M+K]+	336.066658	176.2
[M+H-H2O]+	280.100760	166.5
[M+HCOO]-	342.101701	184.6
[M+CH3COO]-	356.117351	195.6
[M+Na-2H]-	318.078166	167.5
[M]+	297.10295142	174.0
[M]-	297.10404858	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.