PubChemLite - Nalpha-[(benzyloxy)carbonyl]-n-[(1r)-4-hydroxy-1-methyl-2-oxobutyl]-l-phenylalaninamide (C22H26N2O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)CCO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1

InChIKey

UUOOAGBWJUGBMV-APWZRJJASA-N

Compound name

benzyl N-[(2S)-1-[[(2R)-5-hydroxy-3-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

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]+	399.19145	196.9
[M+Na]+	421.17339	196.6
[M-H]-	397.17689	200.5
[M+NH4]+	416.21799	205.0
[M+K]+	437.14733	194.5
[M+H-H2O]+	381.18143	187.2
[M+HCOO]-	443.18237	215.6
[M+CH3COO]-	457.19802	224.1
[M+Na-2H]-	419.15884	195.3
[M]+	398.18362	197.0
[M]-	398.18472	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.19145

196.9

[M+Na]+

421.17339

196.6

[M-H]-

397.17689

200.5

[M+NH4]+

416.21799

205.0

[M+K]+

437.14733

194.5

[M+H-H2O]+

381.18143

187.2

[M+HCOO]-

443.18237

215.6

[M+CH3COO]-

457.19802

224.1

[M+Na-2H]-

419.15884

195.3

[M]+

398.18362

197.0

[M]-

398.18472

197.0

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

Nalpha-[(benzyloxy)carbonyl]-n-[(1r)-4-hydroxy-1-methyl-2-oxobutyl]-l-phenylalaninamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe