597569-42-1 (C13H21NO4)

Structural Information

Molecular Formula

C₁₃H₂₁NO₄

SMILES

CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O

InChI

InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-7-8-5-4-6-9(8)10(14)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9-,10-/m0/s1

InChIKey

SFBZDQKMJLUZQF-GUBZILKMSA-N

Compound name

(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

Related CIDs

2D Structure

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]+	256.154336	162.1
[M+Na]+	278.136278	167.5
[M-H]-	254.139784	163.5
[M+NH4]+	273.180883	181.7
[M+K]+	294.110218	166.5
[M+H-H2O]+	238.144320	157.6
[M+HCOO]-	300.145261	177.0
[M+CH3COO]-	314.160911	191.2
[M+Na-2H]-	276.121726	160.7
[M]+	255.14651142	161.2
[M]-	255.14760858	161.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

256.154336

162.1

[M+Na]+

278.136278

167.5

[M-H]-

254.139784

163.5

[M+NH4]+

273.180883

181.7

[M+K]+

294.110218

166.5

[M+H-H2O]+

238.144320

157.6

[M+HCOO]-

300.145261

177.0

[M+CH3COO]-

314.160911

191.2

[M+Na-2H]-

276.121726

160.7

[M]+

255.14651142

161.2

[M]-

255.14760858

161.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

597569-42-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe