PubChemLite - N-cbz-val-phe-al (C22H26N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1

InChIKey

NGBKFLTYGSREKK-PMACEKPBSA-N

Compound name

benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-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]+	383.19655	194.8
[M+Na]+	405.17849	195.2
[M-H]-	381.18199	199.8
[M+NH4]+	400.22309	204.4
[M+K]+	421.15243	193.0
[M+H-H2O]+	365.18653	185.1
[M+HCOO]-	427.18747	214.8
[M+CH3COO]-	441.20312	224.1
[M+Na-2H]-	403.16394	193.5
[M]+	382.18872	195.3
[M]-	382.18982	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.19655

194.8

[M+Na]+

405.17849

195.2

[M-H]-

381.18199

199.8

[M+NH4]+

400.22309

204.4

[M+K]+

421.15243

193.0

[M+H-H2O]+

365.18653

185.1

[M+HCOO]-

427.18747

214.8

[M+CH3COO]-

441.20312

224.1

[M+Na-2H]-

403.16394

193.5

[M]+

382.18872

195.3

[M]-

382.18982

195.3

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

N-cbz-val-phe-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe