CID 4108627

Ala-ala-val-ala p-nitroanilide

Structural Information

Molecular Formula
C20H30N6O6
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

compound 2d structure
1
Annotation Hits

0
References

11
Patents

450.2227 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.22998 216.1
[M+Na]+ 473.21192 220.6
[M+NH4]+ 468.25652 208.1
[M+K]+ 489.18586 227.3
[M-H]- 449.21542 211.0
[M+Na-2H]- 471.19737 198.8
[M]+ 450.22215 217.1
[M]- 450.22325 217.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe