PubChemLite - Ala-ala-val-ala p-nitroanilide (C20H30N6O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)NC(C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C)NC(=O)C(C)N

InChI

InChI=1S/C20H30N6O6/c1-10(2)16(25-19(29)13(5)22-17(27)11(3)21)20(30)23-12(4)18(28)24-14-6-8-15(9-7-14)26(31)32/h6-13,16H,21H2,1-5H3,(H,22,27)(H,23,30)(H,24,28)(H,25,29)

InChIKey

VEDBEYLQKXTZOG-UHFFFAOYSA-N

Compound name

2-[2-(2-aminopropanoylamino)propanoylamino]-3-methyl-N-[1-(4-nitroanilino)-1-oxopropan-2-yl]butanamide

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]+	451.22998	213.1
[M+Na]+	473.21192	230.6
[M-H]-	449.21542	229.4
[M+NH4]+	468.25652	224.0
[M+K]+	489.18586	221.7
[M+H-H2O]+	433.21996	207.3
[M+HCOO]-	495.22090	204.3
[M+CH3COO]-	509.23655	240.5
[M+Na-2H]-	471.19737	208.4
[M]+	450.22215	197.9
[M]-	450.22325	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22998

213.1

[M+Na]+

473.21192

230.6

[M-H]-

449.21542

229.4

[M+NH4]+

468.25652

224.0

[M+K]+

489.18586

221.7

[M+H-H2O]+

433.21996

207.3

[M+HCOO]-

495.22090

204.3

[M+CH3COO]-

509.23655

240.5

[M+Na-2H]-

471.19737

208.4

[M]+

450.22215

197.9

[M]-

450.22325

197.9

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

Ala-ala-val-ala p-nitroanilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe