PubChemLite - Ac-leu-val-phe-aldehyde (C22H33N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H33N3O4/c1-14(2)11-19(23-16(5)27)21(28)25-20(15(3)4)22(29)24-18(13-26)12-17-9-7-6-8-10-17/h6-10,13-15,18-20H,11-12H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)/t18-,19-,20-/m0/s1

InChIKey

AWIJCYLMKAQLHO-UFYCRDLUSA-N

Compound name

(2S)-2-acetamido-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]pentanamide

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]+	404.25438	204.2
[M+Na]+	426.23632	202.4
[M-H]-	402.23982	205.8
[M+NH4]+	421.28092	213.0
[M+K]+	442.21026	202.3
[M+H-H2O]+	386.24436	195.5
[M+HCOO]-	448.24530	221.1
[M+CH3COO]-	462.26095	235.5
[M+Na-2H]-	424.22177	197.1
[M]+	403.24655	204.1
[M]-	403.24765	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.25438

204.2

[M+Na]+

426.23632

202.4

[M-H]-

402.23982

205.8

[M+NH4]+

421.28092

213.0

[M+K]+

442.21026

202.3

[M+H-H2O]+

386.24436

195.5

[M+HCOO]-

448.24530

221.1

[M+CH3COO]-

462.26095

235.5

[M+Na-2H]-

424.22177

197.1

[M]+

403.24655

204.1

[M]-

403.24765

204.1

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

Ac-leu-val-phe-aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe