CID 2761923

957310-66-6

Structural Information

Molecular Formula

C₂₁H₃₁NO₄

SMILES

CC(C)(C)C1=CC=C(C=C1)C[C@]2(CCCN2C(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C21H31NO4/c1-19(2,3)16-10-8-15(9-11-16)14-21(17(23)24)12-7-13-22(21)18(25)26-20(4,5)6/h8-11H,7,12-14H2,1-6H3,(H,23,24)/t21-/m1/s1

InChIKey

BOEGKJLPJARVIT-OAQYLSRUSA-N

Compound name

(2R)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 361.2253 Da
Monoisotopic Mass: 4.7
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]+	362.232576	187.9
[M+Na]+	384.214518	192.4
[M-H]-	360.218024	191.6
[M+NH4]+	379.259123	202.5
[M+K]+	400.188458	190.4
[M+H-H2O]+	344.222560	182.4
[M+HCOO]-	406.223501	201.2
[M+CH3COO]-	420.239151	211.9
[M+Na-2H]-	382.199966	188.0
[M]+	361.22475142	189.2
[M]-	361.22584858	189.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.