PubChemLite - {(2s)-1-[n-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate (C20H27ClN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)CC2=CC(=CC=C2)Cl

InChI

InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1

InChIKey

ONXGIEJBNQLITK-INIZCTEOSA-N

Compound name

[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate

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]+	411.16814	197.7
[M+Na]+	433.15008	201.4
[M-H]-	409.15358	202.4
[M+NH4]+	428.19468	209.2
[M+K]+	449.12402	198.3
[M+H-H2O]+	393.15812	190.4
[M+HCOO]-	455.15906	210.3
[M+CH3COO]-	469.17471	221.6
[M+Na-2H]-	431.13553	195.2
[M]+	410.16031	202.0
[M]-	410.16141	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.16814

197.7

[M+Na]+

433.15008

201.4

[M-H]-

409.15358

202.4

[M+NH4]+

428.19468

209.2

[M+K]+

449.12402

198.3

[M+H-H2O]+

393.15812

190.4

[M+HCOO]-

455.15906

210.3

[M+CH3COO]-

469.17471

221.6

[M+Na-2H]-

431.13553

195.2

[M]+

410.16031

202.0

[M]-

410.16141

202.0

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

{(2s)-1-[n-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe