PubChemLite - (2s,4r)-1-[(tert-butoxy)carbonyl]-4-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)pyrrolidine-2-carboxylic acid (C25H28N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-13-15(12-21(27)22(28)29)26-23(30)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t15-,21+/m1/s1

InChIKey

UPXRTVAIJMUAQR-VFNWGFHPSA-N

Compound name

(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-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]+	453.20201	208.3
[M+Na]+	475.18395	211.6
[M-H]-	451.18745	214.0
[M+NH4]+	470.22855	220.0
[M+K]+	491.15789	209.2
[M+H-H2O]+	435.19199	201.7
[M+HCOO]-	497.19293	222.1
[M+CH3COO]-	511.20858	231.1
[M+Na-2H]-	473.16940	205.8
[M]+	452.19418	210.8
[M]-	452.19528	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.20201

208.3

[M+Na]+

475.18395

211.6

[M-H]-

451.18745

214.0

[M+NH4]+

470.22855

220.0

[M+K]+

491.15789

209.2

[M+H-H2O]+

435.19199

201.7

[M+HCOO]-

497.19293

222.1

[M+CH3COO]-

511.20858

231.1

[M+Na-2H]-

473.16940

205.8

[M]+

452.19418

210.8

[M]-

452.19528

210.8

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

(2s,4r)-1-[(tert-butoxy)carbonyl]-4-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)pyrrolidine-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe