CID 4414300

Ile-asn

Structural Information

Molecular Formula

C₁₀H₁₉N₃O₄

SMILES

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)O)N

InChI

InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)

InChIKey

HZYHBDVRCBDJJV-UHFFFAOYSA-N

Compound name

4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 245.13756 Da
Monoisotopic Mass: -4.7
XlogP (predicted)

Profile

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]+	246.14484	159.5
[M+Na]+	268.12678	161.4
[M-H]-	244.13028	156.8
[M+NH4]+	263.17138	173.8
[M+K]+	284.10072	162.1
[M+H-H2O]+	228.13482	152.8
[M+HCOO]-	290.13576	177.7
[M+CH3COO]-	304.15141	201.4
[M+Na-2H]-	266.11223	154.8
[M]+	245.13701	155.4
[M]-	245.13811	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe