CID 44607718

2-({1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}oxy)acetic acid

Structural Information

Molecular Formula

C₁₁H₁₉NO₅

SMILES

CC(C)(C)OC(=O)N1CCC(C1)OCC(=O)O

InChI

InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-5-4-8(6-12)16-7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)

InChIKey

MUEXFKAYCPIYPF-UHFFFAOYSA-N

Compound name

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 245.12633 Da
Monoisotopic Mass: 0.8
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]+	246.133606	155.8
[M+Na]+	268.115548	161.0
[M-H]-	244.119054	156.3
[M+NH4]+	263.160153	172.9
[M+K]+	284.089488	161.3
[M+H-H2O]+	228.123590	150.3
[M+HCOO]-	290.124531	172.7
[M+CH3COO]-	304.140181	187.9
[M+Na-2H]-	266.100996	156.5
[M]+	245.12578142	157.2
[M]-	245.12687858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe