CID 1502098

(s)-2-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)acetic acid

Structural Information

Molecular Formula

C₁₁H₁₉NO₄

SMILES

CC(C)(C)OC(=O)N1CC[C@H](C1)CC(=O)O

InChI

InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1

InChIKey

SKEXQIJIXQSFRX-QMMMGPOBSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 568
Patents: 229.13141 Da
Monoisotopic Mass: 1.0
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]+	230.138686	153.5
[M+Na]+	252.120628	158.8
[M-H]-	228.124134	153.9
[M+NH4]+	247.165233	171.3
[M+K]+	268.094568	158.5
[M+H-H2O]+	212.128670	148.1
[M+HCOO]-	274.129611	170.1
[M+CH3COO]-	288.145261	185.8
[M+Na-2H]-	250.106076	153.9
[M]+	229.13086142	153.3
[M]-	229.13195858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe